Year - Book 2000 · 2001-09-17 · Humic Substances Versatile Components of Plants, Soil and Water , ISBN- 0-85404-855-3/2000. POKORN`, L., GAJDO−OV`, D., HAVEL, J. ﬁS tandardﬂ

Chemistry

Year - Book 2000Faculty of Science

Masaryk University Brno

Masaryk University Brno, Czech Republic, 2001

© Masaryk University, Brno, 2001ISBN 80-210-2583-2

3

Section Chemistry

Chemistry Section is a unit of the Faculty of Science housed in three buildings at Kotlarska streetand partly also outside at Veslarska street. Encompassing about one hundred academic staff, it offersa quality chemical education in a chemistry graduate programme leading to a master degree in several areaof specialization (analytical chemistry, biochemistry, environmental chemistry, inorganic chemistry,macromolecular chemistry, organic chemistry and physical chemistry). In addition, a separate bachelor´sprogram is available to qualify the students for the applied biochemistry. Graduate students may enter intothe respective Ph.D. programmes.

Teaching activities are supported by a necessary research environment. A broad spectrum of modern chemicalinstruments enables thorough studies on chemical synthesis, molecular structure determination, traceelement analysis and kinetics and mechanisms of chemical and biochemical processes, just to mentiona few. There exists a significant cooperation with many universities and research institutesinWesternEuropeand USA.

ORGANIZATIONAL STRUCTURE OF THE CHEMISTRY SECTION:

the Office Head Igor Kučera (Prof., RNDr., D.Sc.)Deputy Head Jiří Pinkas (Assoc.Prof., RNDr., Ph.D.)Secretary Stanislava Fousová

the Departments Analytical ChemistryBiochemistryEnvironmental Chemistry and EcotoxicologyInorganic ChemistryOrganic ChemistryTheoretical and Physical Chemistry

the Laboratories Laboratory of Atomic Spectrochemistryand Research Centers Laboratory of Biomolecular Structure and Dynamics

Computer LaboratoryNMR LaboratoryResearch Center for Environmental Chemistryand Ecotoxicology

CHEMISTRY4

Department of Analytical Chemistry with Divisionof Chemometrics

PEDAGOGICAL AND RESEARCH ACTIVITIES

Department provides education in analytical chemistry including chemometrics: in bachelor studiesfor students of chemistry (biochemistry), biology and of environmental science, in master studiesfor students of chemistry (biochemistry) and of environmental science, in postgraduate studiesfor specialists in analytical chemistry. External teaching activity comprises basic, advanced and speciallectures on analytical chemistry also at the Technical University, Brno.

The research was focused on the main subjects: analytical methodology, development of new analyticalprocedures and study of natural and newly synthesized substances. In analytical methodological field,the new analytical methods and approaches suitable for the determination of analyte in a samplewith complex matrix by HPLC, CZE and MALDI-TOF MS were developed. The chemometrical techniquessuch as Artificial Neural Networks combined with experimental design were applied. The new analyticalprocedures for determination of drugs (antiviral, contra AIDS, Alzheimer and Parkinson illness, etc.)by different analytical techniques were developed. The attention was also paid to thermodynamicand kinetics study of complexation of transition metal ions (platinum group metal ions, copper(II), etc.)by various macrocyclic compounds.

Capillary Zone Electrophoresis (CZE) was used for the study of humic substances of different origin(the study of oligomerisation, metal ion complexation, etc.). Also method for determination of someimportant analytes (sorbic acid, resveratrol, etc.) in wines was developed. Rapid screening methodsfor drug content of some drugs mentioned above in biological liquids were worked out. The miniaturizedchip-based CZE was constructed to shorten a time of analysis. The problematic of purity determinationof optical compounds was studied.

A chromatographic method for the analysis of adenine and cytosine as build-block molecules of DNAby reversed phase high performance chromatography (HPLC) was developed. Comparisonwith other sensitive techniques (CZE, MALDI-TOF MS) was performed. In collaboration with industrialcompany, the intensive study of reactive dyes by means of different experimental techniques was done.

Atomic absorption spectrometry (AAS) was used for the determination of copper in biological samples.Dialysis was applied for preconcentration of metals in flame AAS. The differentiation of free metal ions inthe presence of complexing agents and humic acids was studied by using circulating dialysis throughdifferent membranes.

In Laboratory of atomic spectrochemistry, research activities are common with departmental. Moredetails are given in separate section.

DEPARTMENT STAFF

Head:Josef Havel (Prof., RNDr., D.Sc.)Professor:Lumír Sommer (RNDr., D.Sc.), Professor Emeritus

5DEPARTMENT OF ANALYTICAL CHEMISTRY WITH DIVISION OF CHEMOMETRICS

Associate Professors:Vratislav Chromý (Ing., CSc.), part timeViktor Kanický (RNDr., CSc.)Josef Komárek (RNDr., CSc.)Vítězslav Otruba (RNDr., CSc.)Assistant Professors:Marta Farková (RNDr., CSc.)Jan Havli� (Mgr., Dr.)Přemysl Lubal (Mgr., Dr.)Jiří Pazourek (RNDr., Dr.)Jaroslav �enkýř (Ing., CSc.)Research Assistants:Dagmar Gajdo�ová (Ing.), part timeKarel Novotný (Mgr.)Pavel Krásenský (Ing.)Nadě�da Pollaková (Ing.)Technical Assistants:Jindři�ka Dresslerová, till JulyIng. Helena ZavadilováJitka Nováková, since OctoberSecretary:Pavla Ko�elouhováAdjunct Lecturers:Milo� Bartu�ek (Prof., RNDr., CSc.)Petr Boček (Prof., RNDr., D.Sc.)Milan Dressler (Assoc. Prof., RNDr., CSc.)Jaroslav Janák (Prof., Ing., D.Sc.)Ludmila Křivánková (Assoc. Prof. RNDr., CSc.)Karel �leis (Assoc. Prof. RNDr., D.Sc.)Radim Vespalec (Assoc. Prof. Ing., D.Sc.)Ph. D. Students:Full Time:Zuzana Dobiá�ová (Mgr.)Vlastimil Dohnal (Mgr.)Ale� Hrdlička (Mgr.)Radek Chalupa(Mgr.)Hana Chromá-Keull (Mgr.)Daniel Kalný (Mgr.)Alice Kotulánová(Mgr.)Jiří Machát (Mgr.)Jiří Maleček (Mgr.)Sabina Malovaná (Mgr.)Petr Mar�álek (Mgr.)Petr Musil (Mgr.)Martin Muzikář (Mgr.)Eva Niedobová (Mgr.)Lenka Pokorná (Mgr.)Pavla Polá�ková (Mgr.)Lubomír Proke� (Ing.)Martin Semerád (Mgr.)

CHEMISTRY6

Martin �těpán (Mgr.)Markéta Va�ková (Mgr.)Partial Time:Lenka Babáčková (Mgr.)Marie Pi�těková (RNDr.)�árka Winklerová (RNDr.)

FOREIGN Ph.D. STUDENTS AT THE DEPARTMENT:

Gaston Bocaz Beneventi (Universidad de Concepcion, Concepcion, Chile)

Maria L. Pacheco Hernandéz (UAM, Mexico, Mexico)

Julio A. Soto Guerrero (UNAM, Mexico, Mexico)

FOREING STUDENTS AT THE DEPARTMENT

Rosa Latorre, Barcelona (Universidad de Barcelona, Spain), 3 months.

Carolina Rios, (Universidad de Girona, Spain), 3 months.

THESES DEFENDED IN THE ACADEMIC YEAR 1999/2000

Diploma Theses:Dobiá�ová, Z.: The determination of trans-resveratrol and sorbic acid in wine by means of CZE(supervisor J. Pazourek).

Kotulánová, A.: The determination of copper in biologic material (supervisor J. Komárek).

Va�ková, M.: The qualitative and semiquantitative analysis in ICP-OES (supervisor V. Otruba)

Godula, T.: The complexation study of macrocyclic ligands with transition metal ions (supervisorP. Lubal)

Muselík, J.: The study of properties of humic acids, their separation and analysis by meansof MALDI-TOF mass spectrometry (supervisor J. Havel)

Niedobová, E.: The survey of applications of sorption of ionic associates (supervisor V. Otruba).

Mar�álek, P.: MALDI-TOF MS as quantitative analytical tool (supervisor J. Havel) .

Polá�ková, P.: The quantitative determination of adamantane antivirotics namely memantine by meansof CZE (supervisor J. Havel).

Semerád, M.: The spectrochemical properties of plasma-jet discharge (supervisor V. Kanický).

Nezbeda, P.: Analytical properties of ICP spectrometer JOBIN-YVON 170 (supervisor V. Kanický).

Chalupa, R.: The determination of thyreostatics in body fluids by means of CZE (supervisor J. Havel).

Skálová, J.: The determination of quality of well waters (supervisor V. Kanický).

PhD Thesis:Chromá-Keull, H.: HPLC, CZE and MALDI-TOF MS: Development and Application for Reactive OstazineDyes Analysis (supervisor J. Havel).

Novotný, K.: The utilization of membrane techniques for concentration and speciation of elements in AAS(supervisor J. Komárek).

Musil, P.: Inductively Coupled Plasma Atomic Emission Spectrometry in Trace Element Analysisof Agricultural Soils (supervisor V .Otruba).

Kalný, D.: Equilibria, Kinetics and Analytical Use of Transition Metal Complexes (supervisor J. Havel).

LIST OF PUBLICATIONS

Scientific monographs:HAVEL, J., GAJDO�OVÁ, D., SOTO-GUERRERO, J. Matrix Assisted Laser Desorption/Ionisation Timeof Flight Mass Spectrometry as a Tool for Speciation Analysis ?, Proceedings on Workshop on Evaluationof Speciation Technology, Tokai-mura, Ibaraki-ken, Japan 1999, 26-28 October 1999.

HAVEL, J., FETSCH, D. Humic Substances. Capillary zone electrophoresis. ENCYCLOPEDIA of SEPA-RATION SCIENCE, Wilson I. (Ed.), Academic Press Ltd., London, 2000.

GAJDO�OVÁ, D., POKORNÁ L., HAVEL, J. Characterization of coal-derived humic acids producedfrom oxidized young coal-oxihumolite. A comparison study. Humic Substances Versatile Componentsof Plants, Soil and Water, ISBN- 0-85404-855-3/2000.

POKORNÁ, L., GAJDO�OVÁ, D., HAVEL, J. �Standard� of coal derived humic acid, its analysisand characterization. Humic Substances Versatile Components of Plants, Soil and Water,ISBN-0-85404-855-3/2000.

Scientific papers:International journals and full-paper proceedings:CHROMÁ-KEULL, H., HAVLI�, J., HAVEL, J. Reactive dye Ostazine Black V-B: determinationin dye-bath and hydrolysis monitoring by matrix-assisted laser desorption/ionisation time-of-flight massspectrometry. Rapid Comm. in Mass Spectrometry, 2000, vol. 14, p. 40.

BOCAZ-BENEVENTI., G., REVILLA, A. L., KREJČÍ, J., HAVEL, J. Characterization of a Sapphire-epoxyCoating for Capillary Electrophoresis. J. Cap. Electrophoresis, 2000, vol. 5, p. 165-170.

CUKROWSKI, I., HAVEL, J. Evaluation of equilibria with a use artificial neural networks (ANN). I.Artificial neural networks and experimental design as a tool in electrochemical data evaluation for fullyinert metal complexes. Electroanalysis, 2000, vol. 12, p. 1481 - 1492.

GONZÁLEZ, G., MENDÉZ-PEŇA, E. M., SANCHÉZ-SANCHÉZ, M. J., HAVEL, J. Data evaluationfor soft drink quality control using principal component analysis and back-propagation neural networks. J.Food. Protection, 2000, vol. 63, p. 1719 - 1724.

POKORNÁ, L., PACHECO, M. L., HAVEL, J. Highly reproducible capillary zone electrophoresisof humic acids in cyclodextrines or oligosaccharides modified background electrolytes. J. Chromatogr. A,2000, vol. 895, p. 345- 350.


CHEMISTRY8

PREISLER, J., HU, P., REJTAR, T., KARGER, B. L. Capillary electrophoresis � Matrix-Assisted LaserDesorption/ionization Time-of-Flight Mass Spectrometry Using a vacuum deposition Interface. Anal. Chem.,2000, vol. 72, p. 4785-4795.

PAZOUREK, J., HAVEL, J. Highly Sensitive Spectrophotometric Determination of Trace Amountsof Pt(IV) with the Molybdate-Basic Dyes-Poly(Vinyl alcohol) System. Mikrochim. Acta, 2000, vol. 341,p. 133.

PAZOUREK, J., GONZÁLEZ, G., REVILLA, A. L., HAVEL, J. Separation of Polyphenols in Canary Islands Wine by Capillary Zone Electrophoresis without Preconcentration. J. Chromatogr. A, 2000,vol. 874, p. 111.

CHEN, B., LUBAL, P., MUSSO, S., ANDEREGG, G. Equilibria with thallium(III)triethylenetetraminehexaacetate anion [Tl(ttha)]3- in aqueous solution. Anal. Chim. Acta, 2000, vol. 406,p. 317 - 323.

LUBAL, P., FETSCH, D., �IROKÝ, D., LUBALOVÁ, M., �ENKÝŘ, J., HAVEL, J. Potentiometricand spectroscopic study of uranyl complexation with humic acids. Talanta, 2000, vol. 51, p. 977 - 991.

LUBAL, P., PERŮTKA, J., HAVEL, J. Potentiometric Study of Tungsten(VI) Complex Formationwith Tartarate. Chem. Papers, 2000, vol. 54, p. 289 - 295.

�EBELA, M., BRAUNER, F., RADOVÁ, A., JACOBSEN, S., HAVLI�, J., GALUSZKA, P., PEČ, P.Characterisation of homogenous plant aminoaldehyde dehydrogenase. Biochim. Biophys. Acta, 2000,vol. 1480, p. 329 - 341.

NOVOTNÝ, K., TURZÍKOVÁ, A., KOMÁREK J. Speciation of copper, lead and cadmium in aquaticsystems by circulating dialysis combined with flame AAS. Fresenius J. Anal. Chem., 2000, vol. 366,p. 209-212.

KANICKÝ, V., OTRUBA, V., MERMET, J. M. Depth profiling of tin-coated glass by laser ablationinductively coupled plasma atomic emission spectrometry with acoustic signal measurement. Fresenius J.Anal. Chem., 2000, vol. 366, no. 3, p. 228-233.

KANICKÝ, V., OTRUBA, V., MERMET, J. -M. Analysis of tungsten carbide coatings by UV laserablation inductively coupled plasma atomic emission spectrometry. Spectrochim. Acta B, 2000, vol. 55,no.6, p. 575-586.

KANICKÝ, V., OTRUBA, V., MERMET, J. -M. Analysis of tungsten carbide coatings by infraredlaser-induced argon spark with inductively coupled plasma atomic emission spectrometry. Spectrochim.Acta B, 2000, vol. 55, no. 10, p. 1601-1610.

MUSIL, P., OTRUBA, V., KANICKÝ, V., MERMET, J.-M. Determination of elements in agriculturalsoils using IR laser ablation inductively coupled plasma atomic emission spectrometry. Spectrochim. ActaB, 2000, vol. 55, no. 11, p. 1747-1758.

MUSIL, P., OTRUBA, V., KANICKÝ, V., MERMET, J.-M. Laser ablation inductively coupled plasmaatomic emission spectrometry � a method for determination of total elemental contents in agriculturalsoils. ICP Information Newsletter, 2000, vol. 26, no. 1, p. 58-59.

�TĚPÁN, M., OTRUBA, V., KANICKÝ, V. The radio frequency high-pressure plasma jet dischargeas a source for atomic emission spectrometry. ICP Information Newsletter, 2000, vol. 26, no. 2, p. 143-144.

OTRUBA, V., PIVNIČKA, J., KANICKÝ, V.: Separation and preconcentration of Cr(VI) as ion associateusing solid phase extraction, Collect. Czech. Chem. Commun., 2000, vol. 65, no. 12, p. 1848-1864.


HÁJKOVÁ, J., KANICKÝ, V., OTRUBA, V.: Preconcentration and separation of gold on modified silicagel, Collect. Czech. Chem. Commun., 2000, vol. 65, no. 12, p. 1865-1874.

�TĚPÁN, M., SEMERÁD, M., KANICKÝ, V., OTRUBA, V. The high frequency atmospheric pressureplasma-jet: Excitation source for atomic spectroscopy. 4th Czech-Russian Seminar on Project Contact No.101 (98): �Electrophysical and Thermophysical Processes, in Low-Temperature Plasma�, October 23-27,2000, Brno, Contributed papers, p. 140-143.

Other original papers:SEMERÁD, M., �TĚPÁN, M., OTRUBA, V., KANICKÝ, V.: Plasma jet discharge for emission spectralanalysis (in Czech). Chem. Listy 2000, vol. 94, no. 11, p. 1018-1021.

NOVOTNÝ, K., STUCHLÍKOVÁ, V., OTRUBA, V., and KANICKÝ, V.: Laser ablation for the analysisof steels by inductively coupled plasma atomic emission spectrometry, (in Czech). 20th Conference Hutníckaanalytika 2000 (Metallurgical Analysis 2000), Jasná, Low Tatras, Slovakia, April 10-14, 2000,Contributed papers, p. 47-54.

Abstracts of conference contributions:BOCAZ BENEVENTI, G., PASTENE, E., HAVEL, J. Capillary Electrophoresis (CE) Determinationof Rutin and Ascorbic Acid in Pharmaceutical preparations: Optimization of separation Conditionswith Experimental Design and Articial Neural network. 13-th International Symposium On HighPerformance Capillary Electrophoresis And Related Microscale Techniques, Kongresshalle, Saarbrucken,Germany, February 20-24, 2000, p.45.

POKORNÁ, L., PACHECO, M. L., HAVEL, J. Separation of humic acids in Cyclodextrine modifiedbackground electrolytes. 13-th International Symposium On High Performance Capillary ElectrophoresisAnd Related Microscale Techniques, Kongresshalle, Saarbrucken, Germany, February 20-24, 2000, p.45.

POKORNÁ, L., GAJDO�OVÁ, D., HAVEL, J., KOTZ, J. Characterization of Coal-Derived Humic AcidsProduced from Oxyhumolite. A comparative Study. Humic Substances Seminar IV, Egan Center,Northeastern University, Boston, USA, March 22-24, 2000.

GAJDO�OVÁ, D., POKORNÁ, L., HAVEL, J., MIKESKA, S. Standard� coal derived Humic Acid,Its Analysis and Characterization. Humic Substances Seminar IV, Egan Center, Northeastern University,Boston, USA, March 22-24, 2000.

SOTO-GUERRERO, J., GAJDO�OVÁ, D., HAVEL, J. Uranium Oxide Clusters by Laser DesorptionIonisation During MALDI-TOF MS Analysis of Uranium(VI). Marc V, Hawai, USA, April 9-14, 2000.

PACHECO, M. L., HAVEL, J. Capillary Zone Electrophoretic (CZE) Study of Uranium(VI) ComplexationWith Humic Acids. Marc V, Hawai, USA, April 9-14, 2000.

HAVEL, J. Capillary Electrophoresis. Marc V, Hawai, USA, April 9-14, 2000.

HAVEL, J. Optimization in Capillary Electrophoresis: Experimental design and Artificial NeuralNetworks. ITP 2000, 12-th Int. Symp. On Capillary Electroseparation Techniques, Bratislava-Vienna,10-13 September 2000, L7.

PACHECO, M. L., HAVEL, J. Uranium(VI) complexation with Humic Acids in Alkaline media studiedby capillary zone electrophoresis. ITP 2000, 12-th Int. Symp. On Capillary Electroseparation Techniques,Bratislava-Vienna, 10-13 September 2000, A28.

SOTO-GUERRERO, J., HAVEL, J. Capillary Zone Electrophoresis as a Tool of Study Metal-LigandEquilibria. Uranium(VI) Complexation with Oxalate. ITP 2000, 12-th Int. Symp. On CapillaryElectroseparation Techniques, Bratislava-Vienna, 10-13 September 2000, B35.

10 CHEMISTRY

FARKOVÁ M., HAVEL J. Quantitative analysis of unresolved peaks in CZE using ED, PLS and-or ANN.ITP 2000, 12-th Int. Symp. On Capillary Electroseparation Techniques, Bratislava-Vienna,10-13 September 2000, A16.

BOCAZ-BENEVENTI, G., CHALUPA, R., HAVEL, J.: Effect of nonaqueous media on the separationof fluorescein dyes by CE. ITP 2000, 12-th Int. Symp. On Capillary Electroseparation Techniques, Bratislava-Vienna, 10-13 September 2000, A3.

BOCAZ-BENEVENTI, G., PATOČKA, J., HAVEL, J. Determination of physostigmine and pyridostigminein pharmaceutical preparatives by CE. ITP 2000, 12-th Int. Symp. On Capillary ElectroseparationTechniques, Bratislava-Vienna, 10-13 September 2000, B3.

MALEČEK, J., HADA�OVÁ, E., HAVEL J. CZE determination of perphenazine in pharmaceuticalpreparations and in human blood serum. ITP 2000, 12-th Int. Symp. On Capillary ElectroseparationTechniques, Bratislava-Vienna, 10-13 September 2000, A27.

HAVEL, J. Capillary Electrophoresis: Method Development and optimization using a combinationof Experimental design with artificial Neural Networks. 2-5.12.2000, Punta del Este, Uruguay, 2-5.12.2000.

PACHECO, M. L., HAVEL, J. Liquid Crystals of Pluronic Copolymer as Buffer additive for Capillaryelectrophoresis Separation of Humic Acids. LACE 2000 Punta del Este, Uruguay, 2-5.12.2000.

BOCAZ-BENEVENTI, G., LATORRE, R., HAVEL, J. Artificial Neural Networks for QuantitativeAnalysis in Capillary Electrophoresis in Case of Unresolved Peaks. LACE 2000, Punta del Este, Uruguay,2-5.12.2000.

BOCAZ-BENEVENTI, G., TAGLIARO, F., BORTOLOTTI, F., MANETTO, G., HAVEL, J. Capillaryelectrophoresis Coupled with Artificial Neural Networks: Multivariate Data Analysis from HumanVitreous Humour as a new tool to calculate the Postmortem Interval. LACE 2000, Punta del Este, Uruguay,2-5.12.2000.

ČE�KOVÁ, P., �ÁK, Z., HAVLI�, J., JOHNSON, D.B., JANICZEK, O., MANDL, M. Isolationand preliminary characterization of a colored organic metabolite from Thiobacillus ferrooxidans culturesgrown on sulfur, International Biohydrometallurgy Symposium, IBS 2001, Ouro Preto - Minas Gerais,Brazil.

KARGER, B. L., ZHANG, B., REJTAR, T., HU, P., MOSKOVETS, E., PREISLER, J., FORET, F. HighThroughput Electrospray and Maldi-MS Using Microfluidic Separation Devices. 48-th ASMS Conferenceon Mass Spectrometry and Allied Topics, Palm Beach, CA, June 11 - 15, 2000.

HU, P., REJTAR, T., PREISLER, J., FORET, F., KARGER, B. L. High Performance Peptide Analysisby On-line CE-MALDI/TOF MS. 48-th ASMS Conference on Mass Spectrometry and Allied Topics, PalmBeach, CA, June 11 - 15, 2000.

REJTAR, T., HU, P., PREISLER, J., FORET, F., KARGER, B. L. Off-line Vacuum Deposition Interface forCoupling Liquid Phase Separation Techniques to Commercial MALDI/TOF MS Instrument. 48-th ASMSConference on Mass Spectrometry and Allied Topics, Palm Beach, CA, June 11 - 15, 2000.

PAZOUREK, J., PERRIN, C., MASSART, D. L. Development of step-by-step validation protocol for de-termination of chiral drug substances by capillary zone electrophoresis. assay of r/s-propranolol hydro-chloride by capillary zone electrophoresis. CHEMOAC meeting, VUB, Brussels, Belgium, April 11-12,2000.

PAZOUREK, J., PERRIN, C., MASSART, D.L., HAVEL, J. Validation of chiral separations in capillaryzone electrophoresis. ITP 2000, 12-Th Int. Symp. On Capillary Electroseparation Techniques, Bratislava-Vienna, 10-13 September 2000.


LUBAL, P., KÝVALA, M., HERMANN, P., ROHOVEC, J., HAVEL, J., LUKE�, I. Copper(II) Complexesof N-Methylene(phenylphosphinic Acid) derivatives of Cyclen and Cyclam; Thermodynamic and KineticStudy. XXV International Symposium on Macrocyclic Chemistry MACROCYCLES 2000, St. Andrews, Scot-land, July 2 - 7 2000.

KOTEK, J., LUBAL, P., CÍSAŘOVÁ, I., HERMANN, P., LUKE�, I. Copper(II) Complexes of 1,4,8,11-Tetraazacyclotetradecane-1,8-bis(methylenephosphonic acid). X-ray Diffraction, Thermodynamic, Kineticand Spectroscopic Study. The 34-th International Conference on Coordination Chemistry ICCC�34, Edin-burgh, Scotland, July 9 - 14 2000.

MUSIL, P., OTRUBA, V., KANICKÝ, V., MERMET, J. -M. Laser Ablation Inductively Coupled PlasmaAtomic Emission Spectrometry - a Method for Determination of Total Elemental Contents in AgriculturalSoils. 2000 Winter Conference on Plasma Spectrochemistry, Fort Lauderdale, Florida, January 10-15, 2000,Book of abstracts, p. 219-220, Poster WP 41.

�TĚPÁN, M., OTRUBA, V., KANICKÝ, V. The radio frequency high pressure plasma jet dischargeas a source for atomic emission spectrometry. 2000 Winter Conference on Plasma Spectrochemistry, FortLauderdale, Florida, January 10-15, 2000, Book of Abstracts, p. 304, Poster ThP 33.

KANICKÝ, V., OTRUBA, V., MERMET, J. M. Analysis of tungsten carbide ceramics by LA-ICP-AES.9th Solid Sampling Spectrometry Colloquium, Merseburg, Germany, September 8�12, 2000, Bookof Abstracts, p. 22.

KANICKÝ V., OTRUBA V., NOVOTNÝ K., MERMET J. M.Analysis of Steels by LA-ICP-AES. 9th SolidSampling Symposium, Merseburg, September 8�12, 2000, Book of Abstracts, p. 42.

Major popularisations and other professional publicationsKOMÁREK, J. Analytical Absorption Spectrometry. MU Brno, 2000.

CHROMÝ, V., FISCHER, J. Analytical Methods in Clinical Chemistry. MU Brno, 2000.

OTRUBA, V., �ENKÝŘ, J. Basic tasks from analytical chemistry for biologists. MU Brno, 2000

CHROMÝ, V. Analytical and indicator reactions used in clinical chemistry. (in Czech) VII. Pracovní dnyLachema, 24.5.2000 Praha, 25.5.2000 Brno.

CHROMÝ, V. Disadvantages of recommended method for determination of total amount of proteinby reaction with biuret reagent (in Czech). 2. Fons 2000, Symposium klinické biochemie, 17.9-19.9.2000Pardubice.

CHROMÝ, V. Analytical reactions in clinical chemistry not found in literature (in Czech). XIX. Regionálníseminář klinické biochemie, 6.-7.12.2000, Karlova Studánka.

�ENKÝŘ, J., LUBAL, P. The tasks for experimental part of chemical olympiad, Category A,year 2001/2002.

CONFERENCES (SYMPOSIA, SEMINARS) ORGANIZED BY THE DEPARTMENT STAFFMEMBERS

Farková, M., Lubal, P., �enkýř, J. Chemical Olympiad (south Moravian round, practical part).

Farková, M., Kanický, V., Lubal, P., Pazourek, J., Preisler, J.: The republic competition of the bestexperimental works of undergraduate students in analytical chemistry.

CHEMISTRY12

GRANTS BESTOWED FOR PROJECTS

Grant Agency of the Czech Republic203/00/0415Responsible holder: Masaryk University Brno, Laboratory of Plasma Sources for Chemical Analysisof the faculty of Sciences. Kanický, V., Otruba, V., Novotný, K., Mikolá�, J.: The study of interactionof laser radiation with pressed powdered materials for laser ablation inductively coupled plasma atomicemission spectrometry. Special materials, ceramic powders, agricultural soils, geological samples, solidwastes will be studied with methods of atomic emission, electron and laser spectroscopy.

Grant Agency of the Czech Republic404/99/0427Responsible holder: Archaeological Institute, Academy of Science of Czech Republic, Tejral J.: Regionsouthern Danube in the time between disintegration of Rome Empire and arrival of Slavs. New researchfrom archeological and anthropological point view. Collaboration: Otruba, V., Kanický, V.

Ministry of Education and Youth of the Czech Republic, Programme of Intensification of Researchat UniversitiesCEZ:J07/98:143100011�ák, Z. and coworkers: Structure and bonding relationships, properties and analysis of syntheticand natural molecule ensembles, part Bioanalytical Laboratory (Havel, J.).

Ministry of Education and Youth of the Czech Republic, Program of Intensification of Research atUniversitiesCEZ:J07/98:143100007Pro�ek, P. and coworkers: Ecology of coast Antarctic vegetation oasis (Havel, J.).

Ministry of Education and Youth of the Czech Republic, Program of Intensification of Researchat UniversitiesVS 97020Otruba, V., and coworkers: Laboratory of Plasma Sources for Chemical Analysis. A project of researchof plasma discharges as excitation sources for spectral analysis. Program of postgraduate studyin analytical chemistry.

Ministry of health of the Czech RepublicIGA MZ 5059-3Responsible holder: Center of Cardiovascular and Transplant Surgery, Brno, Benedík, J.: Heart arrest bythe use of esmolol under normothermic perfusion during ECC. Comparison with crystalloid and bloodcardioplegia. Collaboration: Havel, J., Gajdo�ová, D. and Malovaná S.

IGA MZ FB - CV/09/98Responsible holder: Lachema company, Brno, �aludek, B.: Drugs to prevention and treatment of virusdiseases of central nervous system. Collaboration: Havel, J., Gajdo�ová, D. and Pazourek, J.

INDUSTRIAL COOPERATION

Institute for state control of veterinary biopreparations and drugs, Brno: The determination of antihormones.Collaboration: Havel, J.

Radioactive Waste Repository Authority, Prague: Thermodynamic database II. Collaboration: Havel, J.,Lubal, P.


INVITED LECTURES AND WORKING STAYS OF STAFF MEMBERS ABROAD

Havel J. Recent results in Capillary Electrophoresis and MALDI TOF MS of Humic Acids, Congresson Humic Acids, Monash University, February 2000, Australia.

Havel, J.: 1 week research stay, Weizmann Institute of Science, Rehovot, Israel.

Havel, J.: 1 week research stay, Department of Chemistry, University of Girona, Spain.

Havel, J.: 1 month working stay, Univeristy of Tasmania, Hobart, Australia.

Preisler, J.: 1 year working stay, Barnett Institute, Boston, MA, USA.

Pazourek, J.: 8 months working stay, Free University Brussels, Belgium.

Kanický, V.: research stay (3 weeks) at Laboratoire des Sciences Analytiques, Université Claude Bernard- Lyon I, Villeurbanne, France.

Otruba, V.: research stay (3 weeks) at Laboratoire des Sciences Analytiques, Université Claude Bernard -Lyon I, Villeurbanne, France.

OTHER INTERNATIONAL CONTACTS AND CO-OPERATIONS OF STAFF MEMBERS

CooperationsUniversité Louis Pasteur, Ecole Européenne des Hautes Études des Industries Chimiques de Strasbourg,Department of Bioinorganic Chemistry, Strasbourg, France (Prof. A.-M. Albrecht-Gary; J. Havel).

Université Paris 7, France (Prof. J.-P. Doucet; J. Havel).

Free University Brussels, Farmaceutical Institute, Belgium (Prof. D. L. Massart, J. Havel, J. Pazourek)

University of Tasmania, School of Chemistry, Australia (Prof. P. R. Haddad, J. Havel)

Ecole d�Ingénieurs en Génie des Systémes Industriels, EIGSI, La Rochelle, France (Prof. J. A. Videau;J. Havel).

Université Claude Bernard - Lyon I, Laboratoire des Sciences Analytiques, Lyon, France (Prof. J.-M. Mermet;V. Kanický, V. Otruba).

Veterinary and Agrochemical Research Centre, Section of Ecochemistry and Spectroscopy, Tervuren,Belgium (Dr. M. Hoenig, V. Kanický, V. Otruba)

Technical University Ko�ice, Faculty of Metallurgy, Department of Chemistry, Ko�ice, Slovak republic(Prof. E. Krakovská, V. Otruba)

University of Vienna, Dept. of Analytical Chemistry. Division of Atomic Spectroscopy, Vienna, Austria(Prof. I. Steffan, V. Kanický)

Universidad de La Laguna, Dept. of Analytical Chemistry, La Laguna, Tenerife, Spain (Prof. J. J. Arias;L. Galindo; E. M. Pena; F. Montelongo; J. P. Perez Trujillo; J. Havel).

Universidad Autónoma de Barcelona, Bellaterra, Spain (Prof. M. Valiente; J. Havel).

Universidad de Girona, Spain (Prof. V. Salvadó, J. Havel)

CHEMISTRY14

Universidad de Barcelona, Barcelona, Spain (Prof. R. Tauler; J. Havel, P. Lubal).

Universidad National Autónoma de Mexico, UNAM, Mexico (Prof. A. Rojas-Hernandez; J. Havel).

Universidad Autónoma de Mexico, UAM, Cuatitlán, Mexico (Prof. G. Perez-Caballero; J. Havel).

Universidad Nacional de Cordoba, Facultad de Ciencias Quimicas, Departamento de Fisicoquimica, Cordoba,Argentina (Prof. Carlos de Pauli; J. Havel).

Universidad de Salamanca, Department of Physical Chemistry, Salamanca, Spain (Prof. J. L. González;J. Havel).

San José State University, California, U.S.A. (Prof. L. Yengoyan; J. Havel).

The Royal Institute of Technology, Department of Inorganic Chemistry, Stockholm, Sweden(Prof. I. Grenthe; Prof. M. Muhammed; J. Havel).

The R.W. Johnson Pharmaceutical Research Institute, Raritan, New Jersey, USA, (Dr. N. A. Guzman;J. Havel).

Dionex, Inc. U.S.A. (Dr. P. Jandik; J. Havel).

Adam Mickiewicz University, Department of Water and Soil Analysis, Poznan, Poland (Prof. J. Siepak;V. Kanický).

Eidgenossische Technische Hochschule, Department of Inorganic Chemistry, Zürich, Switzerland,(Prof. G. Anderegg; J. Havel; P. Lubal).

M. V. Lomonosov University, Department of Analytical Chemistry, Moscow, Russia (Prof. V. M. Ivanov;Yu. A. Zolotov; L. Sommer; J. Havel).

Barnett Institute, Northeastern University, Boston, USA (Prof. B. Karger, J. Preisler, J. Havel)

Barnett Institute, Northeastern University, Boston, USA (Prof. G. Davies, J. Havel)

Foreign visitorsK. Fujiwara (President), Shimadzu Company, Kyoto, Japan.

Li Hua (Prof.), Northwest University, Shaanxi, China, half year visiting professor.

Mermet Jean-Michel (Dr.), Laboratoire des Sciences Analytiques, Université Claude Bernard, Lyon I,Villeurbanne, France, one-week stay.

Siepak Jerzy, (Prof., Dr.), Department of Water and Soil Analysis, Adam Mickiewicz University, Poznan,Poland, one-week stay.

Antal Péter, (Prof., Dr.), Department of Inorganic and Analytical Chemistry, University of Széged,Hungary, one week stay.

Norberto A. Guzmán (Dr.), The R. W. Johnson Pharmaceutical Institute, Raritan, NJ, USA, 3 days stay.

Salvadó Victoria (Prof., Dr.), Department of Chemistry, Universidad de Girona, Girona, Spain, one weekstay.

Saurina Javier (Dr.), Department of Analytical Chemistry, Universidad de Barcelona, Spain, one weekstay.


STUDENTS STUDYING ABROAD

Miroslav Macka (RNDr., Ph.D.), Tasmania University, Hobart, Australia, postdoctorate fellowship.

Josef Hamáček (Mgr., PhD.), Laboratoire de Physico-Chimie Bioinorganique, Université Louis Pasteur(ECPM), Strasbourg, France, 2 years, postdoctorate fellowship.

Daniel Kalný (Mgr.), Laboratoire de Physico-Chimie Bioinorganique, Université Louis Pasteur (ECPM),Strasbourg, France, 6 months, doctorate study.

Sabina Malovaná (Mgr.), Universidad de La Laguna, Tenerife, Spain, 6 months, doctorate study.

Petr Táborský, Department of Analytical Chemistry, Universidad de Barcelona, 3 months, undergraduatestudy.

Radek Chalupa, Polytechnica Catalunya Barcelona, 3 months, undergraduate study.

Pavel Nezbeda, Universidad de Girona, 3 months, undergraduate study.

OTHER PROFESSIONAL ACTIVITIES

Havel, J.:Head of the Division of Chemometrics of the Department of Analytical Chemistry, MasarykUniversity; Member of the Editorial Board of the Journal of Chemometrics and Intelligent LaboratorySystems; Member of the Editorial Board of Folia Fac. Sci. Nat. Masaryk. Univ.; Memberof the International Society for Chemometrics; Member of the Working Party for Chemometricsof the Czech Chemical Society; Member of the Committee of the Regional Branch of the Czech ChemicalSociety; Member of the Spectroscopic Soc. of J. M. Marci, Prague; Member of the New York Academyof Sciences, Chairman of the Council for Doctorate Studies in Analytical Chemistry, the MasarykUniversity; Member of the Coucil for Doctorate Studies in Analytical Chemistry at Charles Universityin Prague, Member of the Council for Doctorate Studies in Analytical Chemistry at the Collegeof Chemical Technology, Prague; Member of the Scientific Council of the Faculty of Sciencesof the Masaryk University; Member of the Council for Doctorate Studies in Analytical Chemistryat Slovak Academy of Sciences, Bratislava, Slovak Republic, Member of International GeographicSociety, Member of Americal Association for the Advancement of Science(AAAS).

Kanický, V.: Member of the Committee of the Spectroscopic Soc. of J. M. Marci, Prague; Vice-Chairmanof the Working Party of Analytical Chemistry of the Czech Chemical Society; Member of the Committeeof the Regional Branch of the Czech Chemical Society; Member of the habilitation commissionin analytical chemistry of the Faculty of Chemistry of the Technical University Brno; Deputy Headof the Laboratory of Plasma Sources for Chemical Analysis of the Faculty of Science, the MasarykUniversity Brno. Vice-dean of the Faculty of Science, Masaryk university.

Komárek, J.: Deputy Head of the Department of Analytical Chemistry; Member of the Councilfor the Doctorate Study in Analytical Chemistry and Environmental Chemistry at the Masaryk UniversityBrno, Member of the Spectroscopic Soc. of J. M. Marci, Prague.

Lubal, P.: Deputy Head of the Department of Analytical Chemistry.

Otruba, V.: Head of the Laboratory of Plasma Sources for Chemical Analysis, Memberof the Spectroscopic Soc. of J. M. Marci, Prague.

Preisler, J.: Member of American Chemical Society, Member of American Society for MassSpectrometry

CHEMISTRY16

Sommer, L.: Professor Emeritus, Member of the Working Party for Chemistry of the Commissionfor Accreditation of the Czech Government; Emeritus Member of the Commission for AnalyticalReactions, Reagents and Separations, IUPAC; Member of the Council for Postgraduate Studiesin Analytical Chemistry, the Masaryk University; Member of the Scientific Council of the Collegeof Chem. Technology, Prague; Member of the Councils for Postgraduate Studies in Analytical Chemistry:Technical Univ. Prague and Palacký Univ. Olomouc; Member of the Working Party of AnalyticalChemistry of the Czech Chemical Society; Member of the Spectroscopic Soc. of J. M. Marci, Prague;teaching at the Faculty of Chemistry of the Technical University Brno.

17

Department of Biochemistry


Department of Biochemistry arranged for teaching of the basic biochemical disciplines at the bachelor andmaster levels for students of chemistry, biology, and future high school teachers of our Faculty.In addition, specialized education of graduate students of biochemistry and some branches of biology(e.g., molecular biology) was carried out.

For the first time, the students of bachelor level were admitted since the 1st year of the study. New studentswere accepted for graduate study. We guaranteed the teaching of 18 students in 4th year, 14 studentsin 5th year and 14 graduate students. The staff of the department participated in many nationaland international congresses. The department organized International Net Conference of Diploma Theseswith participation of several Czech and Slovak Universities.

A new associate professor has been established (Z. Glatz) and a new research assistant (Mgr. J. Mazoch)has joined the department

Research activities are oriented to the topics studied in the following five laboratories: Laboratoryof biochemistry of plant-pathogen interactions, Laboratory of biosensors, Laboratory of ecobiotechnology,Laboratory of microbial bioenergetics, Laboratory of separation of biomolecules.

Our research was supported almost exclusively by external sources: 18 grants (Grant Agency of the CzechRepublic, Fund of the Development of Universities, 8 research projects sponsored by foreign institutions).The most of the research workers participated in Research Program of the Ministry of Education.

STRUCTURE OF DEPARTMENT PERSONNEL

Head:Vladimír Mike� (Assoc. Prof., RNDr., CSc.)Professor:Igor Kučera (RNDr., D.Sc.)Associate Professors:Zdeněk Glatz (RNDr., CSc.)Martin Mandl (Ing., CSc.)Petr Skládal (RNDr., CSc.)Petr Zbořil (RNDr., CSc.)Assistant Professors:Pavla Boublíková (RNDr., CSc.)Oldřich Janiczek (RNDr., CSc.)Stanislav Pavelka (RNDr., CSc.)

CHEMISTRY18

Vladimír Rotrekl (Mgr, Ph.D.)Michaela Wimmerová (RNDr., Ph.D.)Research Assistants:Jiří Mazoch (Mgr.)Ivo Pluháček (RNDr.)Technicians:Jitka HaubrováVěra KratochvílováRadka Kři�kováJitka Neu�ilováSecretary:Stanislava FousováAdjunct Lecturers:Arno�t Kotyk (Prof., RNDr., D.Sc.), Institute of Physiology, Czech Academy of Sciences,PraguePetr Breinek (RNDr.), Faculty Hospital St. Anna, BrnoPetr Pečínka (RNDr., CSc.), Institute of Biophysics, Czech Academy of Sciences, BrnoPh.D. Students:Full timePavel Bouchal (Mgr.)Pavla Če�ková (Mgr.)Lenka Drábková (Mgr.)Gabriela Fanfrdlová (Mgr.)Jiří Friml (Mgr.)Jan Halámek (Mgr.)�árka Helánová (Mgr.)Andrea Ka�ná (Mgr.)Jitka Ka�parovská (Mgr.)Tomá� Ka�parovský (Mgr.)Michal Kuňák (Mgr.)Jiří Mazoch (Mgr.)Iva Navrátilová (Mgr.)Radek Tesařík (Mgr.)Petra �evčíková (Mgr.)Jan Zouhar (Mgr.)Jiří �eravík (Mgr.)Part timeIva Bartáková (Mgr.)Vladimír Kolář (RNDr.)Jana Sýkorová (Mgr.)


Diploma theses:Drábková, L. Determination of the toxic metabolites of methanol (supervisor M. Wimmerová).

Hubáčková, J. Sulfur oxidation by Thiobacillus ferrooxidans (supervisor M. Mandl).

19DEPARTMENT OF BIOCHEMISTRY

Ka�ná, A. Electrochemical immunosensors for group-specific assays (supervisor P. Skládal).

Ka�parovský, T. Elicitors as virulence factors of phytopathogenic fungi (supervisor V. Mike�).

Křenková, M. Changes in heme composition of Paracocccus denitrificans cells elicited by environmentalfactors or gene manipulations (supervisor I. Kučera).

Kvasničková, L. Capillary electrochromatography in molded polymer column (supervisor Z. Glatz).

Marini, M.V. Determination of the enzymatic activity of a haloalkane dehalogenase by capillary zoneelectrophoresis (supervisor M. Wimmerová).

Matou�ková, P. Immunoaffinity chromatography of environmental contaminants (supervisor M. Fránek).

Musilová, R. The preparation of affinity ligands for the proteins of lactate utilization in bacterium Paracoccusdenitrificans (supervisor P. Zbořil).

Navrátilová, I. Development of the piezoelectric immunosensor for the measurement of albuminuria(supervisor P. Skládal).

Psennerová, H. Utilization of dehydrogenases for determination of important substrates usinga biochemical analyzer (supervisors J. Kandrnál, M. Wimmerová).

Rabiňáková, I. The relationship of primary dehydrogenases in the respiratory chain of bacterium Paracoccusdenitrificans (supervisor P. Zbořil).

Ryzová, M. The isolation and purification of glyoxalases from bacterium Paracoccus denitrificans(supervisor P. Zbořil).

�evčíková, P. Application of capillary zone electrophoresis for analysis of biological active compounds inmedical plants (supervisor Z. Glatz).

Vařeková, R. Solvation models for computer simulations of important biochemical systems (supervisorJ. Koča).

Zemanová, J. Periplasmic enzymes of Thiobacillus ferrooxidans (supervisor O. Janiczek).

Ph.D. thesisZouhar, J. Biochemical characterization of recombinant derivatives and point mutants of the maizeb-glucosidase (supervisor I. Kučera).


Textbooks:Kodíček M., Valentová E., eds. (Zbořil P. co-autor): Laboratory Course in Biochemistry (in Czech).UCT Prague 2000.

CHEMISTRY20

Scientific papers:International journals and full-paper proceedings:ČE�KOVÁ, P., MANDL, M., HUBÁČKOVÁ, J. Kinetic quantitation of sulfur-oxidizing bacteria adsorbedon sulfur. Biotechnol. Lett. 2000, vol. 22, no. 8, p. 699-701.

DADÁK, V., JANDA, P., JANICZEK, O. Evidence of complex formation between alkaline phosphataseand a pro-apoptotic hemoprotein cytochrome c. Gen. Physiol. Biophys. 1999, vol.18, no. 4, p. 387-399.

GLATZ, Z., MA�LAŇOVÁ, H. Specific thiol determination by micellar electrokinetic chromatographyand on-column detection reaction with 2,2´-dipyridyldisulphide. J. Chromatogr. 2000, vol. 895, no. 1+2, p. 179-187.

GLATZ, Z., MORAVCOVÁ, M., JANICZEK, O. Determination of PQQ by capillary zone electrophoresis.J. Chromatogr. B. 2000, vol. 739, no. 1, p.101-107.

GLATZ, Z., MARINI, V., WIMMEROVÁ, M., DAMBORSKÝ, J., NAGATA, Y. Determinationof dehalogenase enzymatic activity by capillary zone electrophoresis. J. Chromatogr. 2000, vol. 895,no. 1+2, p. 219-25.

GLATZ, Z., POSPÍ�ILOVÁ, J., MUSIL, P. Determination of gentiopicroside by meansof micellar electrokinetic chromatography. J. Liquid Chromatogr.& Related Technol. 2000, vol. 23, no.12,p. 1831-1839.

HORÁČEK, J., SKLÁDAL, P. Effect of organic solvents on immunoassays of environmental pollutantsstudied using the piezoelectric biosensor. Anal. Chim. Acta. 2000, vol. 412, no. 1, p. 37-45.

KAPLAN, P., ERLEBACHOVÁ, P., KUČERA, I., ČÁSLAVSKÝ, J. Heme O is present in Paracocccusdenitrificans cells and accumulates under anoxic growth. FEMS Microbiol. Lett. 2000, vol. 190, no. 1,p. 63-66.

LENER, J., BABICKÝ, A., PAVELKA, S., VOBECKÝ, M. Impact of enhanced bromide intake on iodideaccumulation in the mammary gland of the lactating rat. In ANKE, M. et al. Mengen- und Spurenelemente2000. Leipzig: Verlag Harald Schubert, 2000, p. 205-210.

PAVELKA, S., BABICKÝ, A., VOBECKÝ, M. Metabolism of iodine in rat tissues is markedly influencedby excessive bromide intake. In ANKE, M. et al. Mengen- und Spurenelemente 2000. Leipzig: VerlagHarald Schubert, 2000, p. 196-204.

PAVELKA, S., BABICKÝ, A., VOBECKÝ, M. Effect of high bromide intake on the kineticsof accumulation of iodide in rat thyroid and skin. In ANKE, M. et al. Mengen- und Spurenelemente 2000.Leipzig: Verlag Harald Schubert, 2000, p. 211-219.

PAVELKA, S., BABICKÝ, A., VOBECKÝ, M., LENER, J. Bromide kinetics and distribution in the rat. II.Distribution of bromide in the body. Biol. Trace Element Res. 2000, vol. 76, no. 1, p. 67-74.

PAVELKA, S., BABICKÝ, A., VOBECKÝ, M., LENER, J. Effects of an enhanced bromide intakeon iodine metabolism in the rat. In ERMIDOU-POLLET, S., POLLET, S. Trace Elements in Human: NewPerspectives. Athens, Greece, 2000, p. 179-187.


PAVELKA, S., BABICKÝ, A., VOBECKÝ, M., LENER, J., �VANDOVÁ, E. Bromide kineticsand distribution in the rat. I. Biokinetics of 82Br-bromide. Biol. Trace Element Res. 2000, vol. 76, no. 1,p. 57-66.

VOBECKÝ, M., BABICKÝ, A., PAVELKA, S., LENER, J. Determination of bromine and iodinein the rat thyroid by short-term instrumental neutron activation analysis. J. Trace Microprobe Tech. 2000,vol. 18, no. 3, p. 467-473.

PAVELKA, S., VOBECKÝ, M., BABICKÝ, A., LENER, J. Distribution and kinetics of brominein the rat tissues. In ERMIDOU-POLLET, S., POLLET, S. Trace Elements in Human: New Perspectives.Athens, Greece, 2000, p. 189-201.

VOBECKÝ, M., PAVELKA, S., BABICKÝ, A., LENER, J. Determination of bromine and iodinein fractions of the rat thyroids by INAA. In ERMIDOU-POLLET, S., POLLET, S. Trace Elementsin Human: New Perspectives. Athens, Greece, 2000, p. 599-607.

Other original papers:GLATZ, Z. Covalent chromatography (in Czech). Chem. Listy. 2000, vol. 94, no. 5, 314-320.

GLATZ, Z. Affinity precipitation of proteins (in Czech). Chem. Listy. 2000, vol. 94, no. 6, 389-396.

GLATZ, Z. Affinity ultrafiltration of proteins (in Czech). Chem. Listy. 2000, vol. 94, no. 8, 490-493.

SKLÁDAL, P. Characterisation of affinity interactions using biosenosors (in Czech). Scripta Medica (Fac.Med. Univ. Brunensis Masarykianae). 2000, vol. 73, no. 4, p.143.

Abstracts of conference contributions:BARTÁKOVÁ, I., MANDL, M., ZEMAN, J. Environmental aspects of biodegradation of pyrite wastes.Biochemistry and molecular biology on the threshold of a new century (4th Workshop of Biochemistsand Molecular Biologists). Brno, Czech Rep., February 9, 2000. Abstract Book, p. 4.

BOUCHAL, P., GLATZ, Z., ČE�KOVÁ, P., MANDL, M. The use of capillary zone electrophoresisfor determination of enzyme activities and other properties of rhodanese from Thiobacillus ferrooxidans.Biochemistry and molecular biology on the threshold of a new century (4th Workshop of Biochemistsand Molecular Biologists). Brno, Czech Rep., February 9, 2000. Abstract Book, p. 5-6.

ČE�KOVÁ, P., MANDL, M., HUBÁČKOVÁ, J., HELÁNOVÁ, �. Sulfur oxidation by acidophilic bacteria.The17th Congress of the Czech and Slovak Societies for Biochemistry and Molecular Biology, Prague,Czech Rep., September 7-10, 2000. Chem. Listy. 2000, vol. 94, no. 8, p. 730-731.

ČE�KOVÁ, P., MANDL, M., JANICZEK, O. Bacterial sulfur oxidation. Biochemistry and molecularbiology on the threshold of a new century (4th Workshop of Biochemists and Molecular Biologists). Brno,Czech Rep., February 9, 2000. Abstract Book, p. 8.

DAMBORSKÝ, J., NAGATA, Y., HYNKOVÁ, K., SMATANOVÁ, I., MAREK, M., WIMMEROVÁ, M.,KUTÝ, M., KMUNÍČEK, J., BOHÁČ, M., PROKOP, M., TAKAGI, M., KOČA, J. Computer-AssistedEngineering of Haloalkane Dehalogenases. Biotechnology 2000, The World Congress on Biotechnology,Berlin, Germany, September 3 � 8, 2000.

CHEMISTRY22

FIALA, R., KUBÍČEK, K., PADRTA, P., SKLENÁŘ, V., �TEFL, R., TRANTÍREK, L., URBÁ�EK, M.,WIMMEROVÁ, M., �ÍDEK, L. Tools for NMR structure determination of nucleic acid. 22nd DiscussionMeeting of the GDCh-Division �Magnetische Resonanzspektroskopie�, Regensburg, Germany, September27 � 30, 2000.

GLATZ, Z., MARINI, V., WIMMEROVÁ, M. Determination of dehalogenase enzymatic activityby capillary zone electrophoresis. HPCE 2000. Saarsbrucken, Germany, February 20 � 24, 2000.

GLATZ, Z., MARINI, M.V., WIMMEROVÁ, M., DAMBORSKÝ, J., NAGATA, Y. Rapid detectionof haloalkane dehalogenase activity by capillary zone electrophoresis. The17th Congress of the Czechand Slovak Societies for Biochemistry and Molecular Biology, Prague, Czech Rep., September 7-10, 2000.Chem. Listy. 2000, vol. 94, no. 8, p. 588-589.

GLATZ, Z., MA�LAŇOVÁ, H. Specific determination of glutathione using micellar electrokineticchromatography and on-column reaction with 2,2´-dipyridyldisulphide. HPCE 2000. Saarsbrucken,Germany, February 20 � 24, 2000.

GLATZ, Z., NOVÁKOVÁ, S., �TĚRBOVÁ, H. Analysis of thiocyanate in biological fluids by capillaryzone electrophoresis. ITP 2000. Bratislava, Slovak Rep., September 10 � 13, 2000.

HALÁMEK, J., HEPEL, M. Piezoelectric immunosensors for detecting pesticides. Workshop Materialsfor Biomedical Applications. Smolenice, Slovakia, Nov. 3-6, 2000. Abstracts p. 21.

HELÁNOVÁ, �., BARTÁKOVÁ, I., MANDL, M. The role of iron-oxidizing system in bacterial sulfideoxidation. Biochemistry and molecular biology on the threshold of a new century (4th Workshopof Biochemists and Molecular Biologists). Brno, Czech Rep., February 9, 2000. Abstract Book, p. 88.

HELÁNOVÁ, �., MANDL, M., BARTÁKOVÁ, I. Kinetic analysis of chemical and bacterial pyriteoxidation (in Czech). 17th Congress of the Czech Society for Biochemistry and Molecular Biology, Prague,Czech Rep., September 7-10, 2000. Chem. Listy. 2000, vol. 94, no. 8, p. 730.

JANIZCEK, O., ZEMANOVÁ, J., MANDL, M. Stability of periplasmic enzymes in sulfur metabolismof Thiobacillus ferrooxidans. The17th Congress of the Czech and Slovak Societies for Biochemistryand Molecular Biology, Prague, Czech Rep., September 7-10, 2000. Chem. Listy. 2000, vol. 94, no. 8,p. 588.

KAPLAN, P., KUČERA, I., ČÁSLAVSKÝ, J. Identification of heme O in the bacterium Paracocccusdenitrificans by means of HPLC and MALDI-TOF MS (in Czech). The17th Congress of the Czechand Slovak Societies for Biochemistry and Molecular Biology, Prague, Czech Rep., September 7-10, 2000.Chem. Listy. 2000, vol. 94, no. 8, p. 630-631.

KA�PAROVSKÝ, T., LOJKOVÁ, L., HAVEL, L., MIKE�,V. Mycelium extracts of Armillaria trigger ahypersensitive response in sensitive plant cells. EFPP Congres 2000, Taormina, Italy,September 19- 22, 2000. Abstract Book, p. 63.

KUBÍČEK, K., TRANTÍREK, L., WIMMEROVÁ, M., SKLENÁŘ, V. Using of residual dipolar couplingsin structure analysis of biomolecules (in Czech). 15th NMR Valtice. Valtice, Czech Republic,April 26 � 28, 2000. Masaryk University Press, p. 41.


KUBÍČEK, K., WIMMEROVÁ, M., TRANTÍREK, L., �ÍDEK, L., SKLENÁŘ, V.: Applicationof the filamentous phage to NMR structure refinement of MUP-1. 22nd Discussion Meetingof the GDCh-Division �Magnetische Resonanzspektroskopie�, Regensburg, Germany, September 27 � 30,2000.

KVASNIČKOVÁ, L., GLATZ, Z., KAHLE, V., SLANINA, J., MUSIL, P. Capillary electrochromatographyin molded polymer column. ITP 2000. Bratislava, Slovak Rep., September 10 � 13, 2000.

MANDL, M., ZEMAN, J., BARTÁKOVÁ, I., HELÁNOVÁ, �. Iron-oxidizing activity of Thiobacillusferrooxidans during pyrite oxidation. The World Congress on Biotechnology. Berlin, Germany,September 3-8, 2000. Book of Abstracts, vol. 3, p. 591.

MANDL, M., ZEMAN, J., BARTÁKOVÁ, I., VESELÁ, H. Mechanism of bacterial pyrite degradation.Biochemistry and molecular biology on the threshold of a new century (4th Workshop of Biochemistsand Molecular Biologists). Brno, Czech Rep., February 9, 2000. Abstract Book, p. 23-24.

MOROZOVA, N.O., SKLÁDAL, P., KOSHELEVA, I. A., RESHETILOV, A. N. Chemically modifiedelectrodes with immobilized bacteria for phenol detection. The 6th World Congress on Biosensors. SanDiego, USA, May 24-26, 2000. Abstracts p. 406.

NOVÁKOVÁ, S., �TĚRBOVÁ, H., GLATZ, Z. Determination of thiocyanate in human plasma and urine.Biochemistry and molecular biology on the threshold of a new century (4th Workshop of Biochemistsand Molecular Biologists). Brno, Czech Rep., February 9, 2000. Abstract Book, p. 57.

PAVELKA, S., BABICKÝ, A., VOBECKÝ, M. Effect of very high bromide intake on iodine metabolism inthe rat. The17th Congress of the Czech and Slovak Societies for Biochemistry and Molecular Biology.Prague, Czech Rep., September 7-10, 2000. Chem. Listy. 2000, vol. 94, no. 8, p. 697-698.

PAVELKA, S., BABICKÝ, A., VOBECKÝ, M., LENER, J. Distribution and kinetics of exogenous bromidein the rat. The17th Congress of the Czech and Slovak Societies for Biochemistry and Molecular Biology.Prague, Czech Rep., September 7-10, 2000. Chem. Listy. 2000, vol. 94, no. 8, p. 720-721.

PAVELKA, S., VOBECKÝ, M., DJAMBA KALONDA, E., BABICKÝ, A. Kinetics and distributionof bromine in the rat tissues: its influence on the metabolism of iodine. Biochemistry and MolecularBiology on the Threshold of a New Century (4th Workshop of Biochemists and Molecular Biologists). Brno,Czech Rep., February 9, 2000. Abstract Book, p. 24-25.

PAVELKA, S., VOBECKÝ, M., DJAMBA KALONDA, E., BABICKÝ, A. The effects of very highbromide intake on iodine metabolism in the rat. Biochemistry and Molecular Biology on the Threshold ofa New Century (4th Workshop of Biochemists and Molecular Biologists). Brno, Czech Rep., February 9,2000. Abstract Book, p. 57-58.

RAITERI, R., GRATTAROLA, M., BUTT, H. J., SKLÁDAL, P. Monitoring affinity interactions by meansof a micromechanical transducer. The 6th World Congress on Biosensors. San Diego, USA, May 24-26,2000. Abstracts p. 372.

SKLÁDAL, P. Piezoelectric biosensors: Characterisation of affinity interactions and bioanalyticalapplications. Workshop Materials for Biomedical Applications. Smolenice, Slovakia, Nov. 3-6, 2000.Abstracts p. 19.

CHEMISTRY24

SKLÁDAL, P., HALÁMEK, J., HEPEL, M., LEBEDEV, M., MOZOLEVA, N., EREMIN, S. Highlysensitive piezoelectric immunosensors for pesticides. Biosensors for Direct Monitoring of EnvironmentalPollutants in the Field - 6th Workshop: Scale-up Production and Commercialization. Lund, Sweden,Sept. 22-24, 2000.

SKLÁDAL, P., HORÁČEK, J., HALÁMEK, J. Quartz crystal microbalance applied for constructionof direct immunosensors operating in organic solvents. The 6th World Congress on Biosensors. San Diego,USA, May 24-26, 2000. Abstracts p. 358.

SKLÁDAL, P., KA�NÁ, A., �ERAVÍK, J., HALÁMEK, J., KITLIČKA, J. Multichannel electrochemicalbiosensor (MEB): a portable device for application with enzyme and antibody-based sensor arrays.The 6th World Congress on Biosensors. San Diego, USA, May 24-26, 2000. Abstracts p. 359.

SKLENÁŘ, V., CZERNEK, J., FIALA, R., KUBÍČEK, K., PADRTA, P., �TEFL, R., TRANTÍREK, L.,URBÁ�EK, M., WIMMEROVÁ, M., �ÍDEK, L. Tools for structure determination of nucleic acids.The XIX International Conference on Magnetic Resonance in Biological Systems, Florence, Italy, August20 � 25, 2000. Book of Abstracts, p. 96.

SOKOL, R., PLUHÁČEK, I., MIKE�, V. Production and role of low-molecular substances in brown rottingfungus Fomitopsis pinicola. Biochemistry and molecular biology on the threshold of a new century(4th Workshop of Biochemists and Molecular Biologists). Brno, Czech Rep., February 9, 2000. AbstractBook, p.73.

SÝKOROVÁ, J., WIMMEROVÁ, M. Preparation of nicotinic acid hydroxylase for determinationof nicotinic acid. Biochemistry and molecular biology on the threshold of a new century (4th Workshopof Biochemists and Molecular Biologists). Brno, Czech Rep., February 9, 2000. Abstract Book, p. 71.

SÝKOROVÁ, J., WIMMEROVÁ, M., DAMBORSKÝ, J., NAGATA, Y. Expression and purificationof ă -hexachlorocyklohexane dehydrochlorinase from Sphingomonas paucimobilis UT26for crystallization. Biochemistry and molecular biology on the threshold of a new century (4th Workshopof Biochemists and Molecular Biologists). Brno, Czech Rep., February 9, 2000. Abstract Book, p. 62.

SÝKOROVÁ, J., WIMMEROVÁ, M., HYNKOVÁ, K., DAMBORSKÝ, J., NAGATA, Y. Purification,crystallization and kinetic characterization of ă -hexachlorocyclohexane dehydrochlorinasefrom Sphingomonas paucimobilis UT26. The17th Congress of the Czech and Slovak Societiesfor Biochemistry and Molecular Biology. Prague, Czech Republic, September 7 � 10, 2000. Chem. Listy.2000, vol. 94, no. 8, p. 574-575.

�ERÝ, O., ZNOJIL, V., MIKE�, V., ZVOLSKÝ, P. Angiotensine convertase et dépendancea la métamphétamine: étude d� association. International jubilee congress. Paris, France, June 26 - 30,2000. p. 79.

�ERÝ, O., ZNOJIL, V., MIKE�, V., ZVOLSKÝ, P. Functional relationship between enzymes MAOAand ACE in human brain? European psychiatry. 2000, vol. 15, suppl. 2, p. 328-329.

�ERÝ, O., ZNOJIL, V, MIKE�, V., ZVOLSKÝ, P. Genetic predisposition to metamphetamine dependence- DRD2 and ACE genes. Am. J. Med. Gen. 2000, vol. 96, no. 4, p. 520.

�EVČÍKOVÁ, P., GLATZ, Z., SLANINA, J., MUSIL, P. Application of micellar electrokineticchromatography for the analysis of artichoke extract. Biochemistry and molecular biology on the thresholdof a new century (4th Workshop of Biochemists and Molecular Biologists). Brno, Czech Rep., February 9,2000. Abstract Book, p. 62-63.


�EVČÍKOVÁ, P., GLATZ, Z., SLANINA, J., MUSIL, P. Determination of phenolic compoundsin artichoke extract by means of micellar electrokinetic chromatography. ITP 2000. Bratislava, SlovakRep., September 10 � 13, 2000.

VOBECKÝ, M., PAVELKA, S., DJAMBA KALONDA, E., BABICKÝ, A. Instrumental neutron activationanalysis: Determination of bromine and iodine in fractions of the rat thyroid glands. Biochemistryand Molecular Biology on the Threshold of a New Century (4th Workshop of Biochemists and MolecularBiologists). Brno, Czech Rep., February 9, 2000. Abstract Book, p. 65-66.

WIMMEROVÁ, M., PROCHÁZKA, V., MACHOLÁN, L. Flow-injection analysis of histamineand its metabolite N-methylhistamine using enzyme amperometric biosensor. 29th Meeting of EuropeanHistamine Research Society, Nemi, Italy, May 17 � 21, 2000. Abstract Book, p. 96.


Janiczek, O., Mike�, V., Mandl, M. International Net Conference of Diploma Theses. Brno, CzechRepublic, June 2000.

Zbořil, P. Organization of the PhD student conference in English (section of young scientistsat 4th Workshop of Biochemists and Molecular Biologists, Brno; Organization of the Tempus courseImmunoassays in food and environmental analysis (Masaryk University, Brno, Czech Republic,May 17 � 19, 2000).

Wimmerová, M. Member of the Organizing Committee, 4th Workshop of Biochemists and MolecularBiologists, Brno, Czech Rep., February 2000.


Grant Agency of the Czech Republic525/00/0785Mandl, M.: Acidification processes in sulfide wastes.

203/00/P097Rotrekl, V.: Identification of genes involved in nitrate transport in P.denitrificans and basiccharacterisation of their products.

Fund of the Development of Universities950/2000Glatz, Z., Zbořil, P.: Innovation and development of the study program �Methods in biochemistry�.

916/2000Glatz, Z., �evčíková, P. Application of capillary zone electrophoresis for anaylsis of biological activecompounds in medical plants.

CHEMISTRY26

Foreign grantsS JEP-12325-97Ká�, J. (local coordinator Zbořil, P.): Restructuring of biochemistry courses at Czech universities(TEMPUS Phare).

CME-03617-97Ká�, J. (local coordinator Zbořil, P.): Environmental issues in university education (TEMPUS Phare).

6-FY98-0924Kopecký, J. (collaboration Pavelka, S.): Uncoupling protein 2 in human newborns: tissue distributionand regulation (March of Dimes Birth Defects Foundation, USA).

99063-2Mike�, V.: Study of the effect of elicitins, fungal proteinaceous elicitors stimulating plant defencereaction. Bilateral international project (Project Barrande, France-Czech Republic).

ERB-IC-15-CT96-0804Nikolelis, D., Skládal, P., et al.: Biosensors for direct monitoring of environmental pollutants in field(EU - INCO Copernicus).

QLK3-CT-2000-01481Ruzgas, T., Skládal, P., et al.: Intelligent signal processing of biosensor arrays using pattern recognitionfor characterisation of wastewater: Aiming towards alarm systems. � INTELLISENS (EU - 5th FrameProgram).

ERB-IC15-CT98-0910Skládal, P. (coordinator): Multichannel electrochemical biosensor for rapid food safety monitoring -MEBFOOD (EU - INCO Copernicus).

OC 518.30 (2000)Skládal, P.: Materials for biomedical applications - materials and functional polymers for advanceddevices (EU � COST).

Other grantsLB98226Janiczek, O.: The establishment of an information centre for biochemical and molecular biologicalresearch (Czech Ministry of Education).

4643-3Kopecký, J. (Institute of Physiology, AS CR, Prague; collaboration PAVELKA, S.): Maturation of tissuesand organs in newborn babies: The role for the �uncoupling protein 2� (Grant Agency of the Ministryof Health of the Czech Republic).

ME 321(2000) KontaktMike�, V.: Study of the elicitor effects (Czech Ministry of Education).

A7011813Pavelka, S.: The influence of an excess of bromine and/or iodine deficiency on the metabolism of thyroidhormones in tissues (Grant Agency of the Academy of Sciences of the Czech Republic).

27

NJ/6109-3Pavelka, S.: Interference of bromide from the environment with the metabolism of iodine in the thyroidand other tissues (Grant Agency of the Ministry of Health of the Czech Republic).

0/50/1/1/308 - 220-06/02Skládal, P. Optimisation of the enzyme layer with acetylcholinesterase - Detector for nerve agents basedon a biosensor - BIOL-N (Czech Ministry of Defence).

0/50/1/9/311 - 220-02/01Skládal, P.: Biosensor for the detection of biological agents - Laboratory prototype for indicationof bacteria simulating presence of biological weapons based on a biosensor - IMUNO-BBP (CzechMinistry of Defence).


Halámek, J.: Research stay at the State University of New York, Potsdam College, USA, January - April2000.

Mike�, V.: Visiting professor, Universite de Bourgogne, Dijon, France, 1 month.

Navrátilová, I.: Visited the Department of Bioelectronics and Bioengineering, University of Genoa, Italy,December 2000, 1 week.

Skládal, P.: Multichannel Electrochemical Biosensor for Rapid Food Safety Monitoring. Directorateof Science, European Community, Brussels, Belgium, 12-13 June, 2000.

Skládal, P.: Piezoelectric and Electrochemical Immunosensors. Invited lecture, Department of AnalyticalBiochemistry, University of Potsdam, Germany, 26-29 Nov. 2000.

Skládal, P.: Department of Analytical Chemistry, Lund University, Lund, Sweden. October 2000, 10 days.

Skládal, P.: Department of Analytical Chemistry, University of Athens, Greece, May 2000, 4 days.

Zbořil, P.: International Project TEMPUS Phare, Coordination meeting, Salamanca, Spain, 8 days.

Wimmerová, M.: Centre de Recherches sur les Macromolécules Végétales (CERMAV), MolecularGlycobiology group, Grenoble, France, 1 week.


CooperationsDepartment of Analytical Biochemistry, University of Potsdam, Potsdam, Germany (W. Stoecklein,A. Makower, F. Scheller, P. Skládal).

Department of Analytical Chemistry, Lund University, Sweden (J. Emneus, T. Ruzgas, P. Skládal).

DEPARTMENT OF BIOCHEMISTRY

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Deparment of Biophysics, Comenius University, Bratislava, Slovakia (T. Hianik, R. Krivánek, P. Skládal).

Department of Bioelectronics and Bioengineering, University of Genoa, Italy (R. Raiteri, I. Navrátilová,P. Skládal).

Department of Chemistry, State University of New York, College at Potsdam, USA (M. Hepel, J. Halámek,P. Skládal).

Department of Chemical Enzymology, Moscow State University, Moscow, Russia (S. Eremin, M. Lebedev,P. Skládal).

Department of Molecular Cell Physiology, Faculty of Biology, Vrije Universiteit, Amsterdam,The Netherlands (R. J. van Spanning, I. Kučera).

Department of Phytopharmacy, INRA, Dijon, France (V. Mike�, supported by bilateral project Barrande).

Deutsche Forschungsgemeinschaft. Grant for participation in a conference (Z. Glatz).

Institute of Food Research, Dept. of Food Molecular Biochemistry, Norwich, UK. Tempus Phare (G. Wyatt,P. Zbořil).

Institut National Agronomique, Paris-Grignon, France. Tempus Phare (J. Daussant, P. Zbořil).

School of Biological Sciences, University of East Anglia, Norwich, UK (S. Spiro, I. Kučera).

School of Biological Sciences, University of Wales, Bangor, UK (D.B. Johnson, M. Mandl).

Foreign visitorsI. B. Arredondo, National University of Mexico, Mexico, a visit to P. Skládal, September 2000 - March2001.

Dr. J-P. Blein, INRA, Dijon, France, a visit to V. Mike� supported by the project Barrande.

Prof. J. Daussant, Institut National Agronomique, Paris-Grignon, France, participitation in the Tempuscourse (P. Zbořil).

Dr. G. Wyatt, Institute of Food Research, Dept. of Food Molecular Biochemistry, Norwich, UK,participitation in the Tempus course (P. Zbořil).

N.Y. Ilicheva, Kazan State University, Russia, a visit to P. Skládal, September 2000.

E.V. Khaldeeva, Kazan State University, Russia, a visit to P. Skládal, May 2000.

D. Kupka, Institute of Geotechnics, Slovak Academy of Sciences, Ko�ice, SR, a visit to M. Mandl, November2000.

M.Y. Lebedev, Moscow State University, Russia, a visit to P. Skládal, June 2000.


Dr. M.-L. Milat, INRA, Dijon, France, a visit to V. Mike� supported by the project Barrande.

O. Mozoleva, Moscow State Unviersity, Russia, a visit to P. Skládal, January 2000.

Dr. M. Ponchet, INRA, Antibes, France, a visit to V. Mike� supported by the project Barrande.


J. Friml, Max Planck Institut, Koeln, BRD (PhD studies).

T. Ka�parovský: Unité associée Université de Bourgogne/INRA, Dijon, France, a fellowship for a 2 weekstay.


Kučera, I: Member of the Committe of the Grant Agency of the Czech Republic.

Mandl, M.: Member of the National Committee of Biotechnological Society; Lectures on biotechnology,Faculty of Chemistry, Technical University, Brno.

Mike�, V.: Member of the National Commitee for Biochemistry and Molecular Biology; Memberof the Committe of the Agency of Fund for Development of Ministry of Education.

Pavelka, S.: Supervisor in biochemistry and pathobiochemistry, and lecturer in biochemistry, Postgraduate(Ph.D.) studies of biomedicine, Charles University and Academy of Sciences of the Czech Republic, Prague.

Skládal, P.: Member of the Scientific Committee for the COST 518 Workshop Materials for BiomedicalApplications; Member of the ASCOS Planning Committee - International Courses on Optical Sensorsand Biosensors.

Wimmerová, M.: Member of the Brno Branch Committee of the Czech Chemical Society; Memberof the National Author Team of the Czech Chemistry Olympiad; Member of the Regional Committeeof the Czech Chemistry Olympiad.

Zbořil, P: Vice-chairman of the Czech Society for Biochemistry and Molecular Biology.

CHEMISTRY30

Department of Environmental Chemistryand Ecotoxicology


The Department of Environmental Chemistry and Ecotoxicology provides bachelor, master and postgraduatestudies in the field of environmental science, i.e. protection of the environment, ecotoxicologyand environmental chemistry. Besides environmental studies proper, the department offers lectureson environmental protection and wildlife conservation for students of geography, geology, chemistry,and biology.

Research activities of the department are concerned mainly with the study of selected persistent toxicsubstances (PTS) in the environment. TOCOEN research project (Toxic Organic Compoundsin the Environment) includes over 20 institutions from the Czech Republic and abroad. The TOCOENProject had its inception in 1988. The basic goal of the project is a detailed understanding of the fateof selected organic pollutants in the environment. This includes input of these pollutants to various partsof environment (through emissions), their transport in compartments and between them, theirtransformations (photochemical, chemical, thermal, biochemical), their biological effects (dose exposureanalysis), modelling of these processes, and risk assessment, management and prognosis of contaminationdevelopment.

Certain groups of POPs such as polycyclic aromatic hydrocarbons (PAHs), chlorinated pesticides(Cl-PEST), polychlorinated biphenyls (PCBs), dibenzo-p-dioxins (PCDDs) and dibenzofurans (PCDFs)were selected as model compounds at the beginning of the project. Currently, other groups of organicssuch as chlorinated benzenes, phenols, certain other types of pesticides, chlorinated aliphatichydrocarbons and other chlorinated aromatic compounds are being intensively studied, too. All the modelcompounds are studied in all environmental compartments.

This project continues in the present time in two, new directions. The first is a project BETWEEN(The relationships BETWEEN environmental levels of pollutants and their biological effects).The maingoal of long-term research project BETWEEN (The Relationships BETWEEN Environmental Levelsof Pollutants and Their Biological Effects) is the study of the relationships between environmental levelsof pollutants and their potential biological effects). The second - project IDRIS (Identificationof ecological RISks) is focused on the identification of ecological risks based on study of realenvironmental mixtures of persistent environmental pollutants (persistent organic pollutants and heavymetals) and long-term effects on ecosystems. Project includes very wide range of chemicaland ecotoxicological laboratory and field methods and compares their results.

RECETOX (Research centre for Environmental Chemistry and EcoTOXicology), is an interdisciplinary,interinstitutional research and teaching centre at the department that is concerned with fundamentalresearch in the areas mentioned above, as well as with the training of postgraduate studentsin environmental chemistry, risk analysis and ecotoxicology. The fundamental goal of RECETOXis to participate in joint research projects with European institutes and to establish creative scientific

31DEPARTMENT OF ENVIRONMENTAL CHEMISTRY AND ECOTOXICOLOGY

teams from various countries for the solution of environmental problems. Structure of RECETOXis as follows: Division of Environmental Chemistry (Head: Ivan Holoubek), Ecotoxicology Division (Head:Miroslav Machala), Environmental Analytical Chemistry Division (Head: Ale� Hrdlička), Risk Analysisand Data Evaluation (Head: Ladislav Du�ek). RECETOX staff consists of members of the Facultyof Sciences and outside participants from the Czech Republic and other countries. RECETOX is concernedwith following research topics: atmospheric fate and long-range transport of persistent organic pollutants,research and development of new ecotoxicological tests and methods, methodology of environmental riskassessment, mathematical modelling of the fate of pollutants.


Head:Ivan Holoubek (Prof., RNDr., CSc.)Associate Professors:Ale� Hrdlička (RNDr., CSc.)Zdeněk �eda (RNDr., CSc.) part-timeAssistant Professors:Ladislav Du�ek (Mgr.,Dr.)Vladimír Adamec (Ing., CSc.), till February 29, 2000Luděk Bláha (Mgr., Ph.D.)Jakub Hofman (Mgr.)Research Assistants:Alena Ansorgová (RNDr.)Technicians:Iva Hromková (Mgr.)Secretary:Hana KordačováAdjunct Lecturers:Jiřina Hofmanová (RNDr., CSc.) - Institute of Biophysics, Academy of Sciences CR, BrnoAnton Kočan (Ing., CSc.) - Institute of Preventive and Clinical Medicine, Bratislava, SlovakiaAlois Kozubík (RNDr., CSc.) - Institute of Biophysics, Academy of Sciences CR, BrnoMiroslav Machala (RNDr., CSc.) - Veterinary Research Institute, BrnoBlahoslav Mar�álek (Ing., CSc.) - Botanical Institute, Academy of Sciences CR, BrnoPetr Anděl (RNDr., CSc.) - Evernia Ltd., LiberecPh.D. Students:Full timeMichal Boháč (Mgr.)Ludvík Dole�al (Mgr.)Jindři�ka Dolinová (Mgr.)Klára Hilsherová - �taffová (Mgr.)Jakub Hofman (Mgr.)Kamila Hynková (Mgr.)Andrea Jesenská (Mgr.)Daniel Klime� (Mgr.)Eva Kmentová (Mgr.)Jana Koptíková (Mgr.)Petra Kosubová (Mgr.)

CHEMISTRY32

Ivana Marková (Mgr.)Kateřina Minksová (Mgr.)Zbyněk Prokop (Mgr.)Roman �míd (Mgr.)Vendula Zlámalíková (Mgr.)Part timeStanislav Malý (Mgr.), ÚKZUZ, BrnoZuzana Fejglová (Mgr.), Department of Hygienic Laboratories, KHS, BrnoMiroslav Ciganek (RNDr.), Veterinary Research Institute, BrnoAlena Ansorgová (RNDr.), Masaryk University, BrnoSkybová Marie (RNDr.), EKOTOXA Ltd., OpavaSýkorová Pavla (RNDr.), Palacky University, OloumoucZahradníčková Helena (RNDr.), Institute of entomology, Academy of Sciences CR, ČeskéBudějovice

THESES DEFENDED PER ACADEMIC YEAR 1999/2000

Diploma theses:

Boháč, M.: Computer modelling of dehalogenation reactions (supervisor: J. Damborský) (in Czech)

Dolinová, J.: Analyses of atrazine and its degradation products in soils (supervisor: A. Hrdlička) (in Czech)

Jenčovský, J.: Use of GIS for lanscape analysis in Nové Mlýny area (supervisor: J. Kolejka) (in Czech)

Komprda, J.: Mathematical models for distribution of chemical compounds in the environment(supervisor: I. Holoubek) (in Czech)

Kozubová, P.: Fluorometric assay for detection of bounds in DNA after exposure to metal complexes(supervisor: O. Vrána) (in Czech)

Malý, M.: Risk of environmental contamination from waste outfalls (supervisor: J. Pokorný) (in Czech)

Mikulica, L.: Biochemical markers of contaminated aquatic systems (supervisor: M. Machala) (in Czech)

Mi�ková, O.: Use of Donnan dialysis for preconcentration and speciation of chemical elements(supervisor: J. Komárek) (in Czech)

Neumann, L.: Ecological stabilization in the area of wooden and agricultural landscape (supervisor:J. Kolejka) (in Czech)

Pelikánová, D.: Use of GIS for risk assessment in the river basin (supervisor: J. Kolejka) (in Czech)

Přikrylová, E.: Digital model of the landscape - concepts and use (supervisor: J. Kolejka) (in Czech)

Skrott, O.: Evaluation of the landscape for the purposes of waste management (supervisor: J. Kolejka)(in Czech)

Svobodník, A.: Environmental indicative value of substrate induced respiration kinetics models(supervisor: L. Du�ek)


�elle, J.: Environmental risk assessment (supervisor: I. Holoubek) (in Czech)

�teflíček, M.: Air pollution in the model basin of Fry�ávka river (supervisor: Z. Elfenbein) (in Czech)

�vrčková, D.: Mutagenicity assay in the system of in vitro biochemical markers (supervisor: M. Machala)(in Czech)

Zonyga, J.: Computer aided evaluation of health risks (supervisor: I. Holoubek)

Ph.D. theses:Hilscherová - �taffová, K. Fate and effects of hydrophobic organic contaminants in aquatic ecosystem(supervisor: I. Holoubek)

Hynková, K.: Mechanistical studies of degradation (dehalogenation) reactions (supervisor: I. Holoubek)(in Czech)

Koptíková � Mazánková, J. Phytotoxic effects of selected persistent organic pollutants (supervisor:I. Holoubek) (in Czech)

Paschová - Feiglová, Z. Method for routine analyses of PAHs in soils. (supervisor: I. Holoubek) (in Czech)


Scientific monographs:ABRAHÁMOVÁ, J., KUBALA, E., DU�EK, L. Wide mammography screenign, five years resultsof the study in Prague. (in Czech) In ABRAHÁMOVÁ, J. Vybrané otázky onkologie IV. Praha: NakladatelstvíGalén, 2000, p. 75�80.

DU�EK, L., PAVLI�, P., SVOBODNÍK, A., KOPTÍKOVÁ, J., REGNER, B., ABRAHÁMOVÁ, J., KUBALA,E. Informational basis for pilot program of breast carcinoma screening in Czech Republic. (in Czech)In ABRAHÁMOVÁ, J. Vybrané otázky onkologie IV. Praha: Nakladatelství Galén, 2000, p. 68�71.

DU�EK, L., SVOBODNÍK, A., REGNER, B., ABRAHÁMAVÁ, J., KUBALA, E. Multivariate statisticalanalysis of potential predictors of malignity and benignity at breast carcinoma - pilot analysisof 3800 digital records. (in Czech) In ABRAHÁMOVÁ, J. Vybrané otázky onkologie IV. Praha:Nakladatelství Galén, 2000, p. 72�74.

HOLOUBEK, I. PCBs and PCDDs/Fs in the Czech Republic and Central and Eastern European Countries.Proceedings of the Subregional Workshop on Identification and Management of PCBs and dioxins/furans.Dubrovnik-Cavtat, Croatia, 29 May - 01 June, 2000. IOMC Inter-organization programme for the soundmanagement of Chemicals. Geneva: UNEP Chemicals, 2000. p. 47-72.

MAR�ÁLEK, B., BLÁHA, L. Microbiotests for cyanobacterial toxins screening. In PERSOONE, G.,JANSSEN, C., DE COEN, W. New microbiotests for routine toxicity screening and biomonitoring.Amstrodam: Kluwer Academic/Plenum Publishers, 2000, p. 519-525.

CHEMISTRY34

�ATALOV, V., MALENICHEV, A., BERG, T., LARSEN, R., HOLOUBEK, I., MILUKAITÉ, A.-R.,AFINOGENOVA, O., ROZOVSKAYA, O. Investigation and assessment of POP transboundary transportand accumulation in different media. Moscow: EMEP Report 4/2000, 2000. 90 p.

TOMI�KA, M., ADAM, Z., PROKE�, B., DU�EK, L., HÁJEK, R., VORLÍČEK, J. Developmentof artificial bone at patients with myeloma. (in Czech) In ADAM, Z. A KOL. Farmakologická léčba chronickébolesti a patologických osteolytických procesů. Brno: Masaryk University, 2000, p. 41�50.ISBN 80-210-2424-0.

Scientific papers:International journals and full-paper proceedings:BLÁHA, L., MAR�ÁLEK, B. Metods for detection and quantification of cyanobacterial toxins-a rewiew.Algological Studies. 2000, vol. 99, p. 1-22.

BLÁHA, L., VONDRÁČEK, J., MINKSOVÁ, K., MACHALA, M. Model in vitro system for studiesof contaminants inducing oxidative stress. (in Czech) 2. Conference ERA 2000 � Environmental RiskAssessment. Brno, Czech Rep., 12.-15.3.2000. Proceedings, p. 171-172. ISBN 80-210-2328-7.

DEL FAVERO, D., KLÁN, P., ANSORGOVÁ, A., HOLOUBEK, I. Photochemistry of chlorbenzens in ice.(in Czech) Chem. Listy. 2000, vol. 94, p. 982-983.

DOLE�AL, J., MORENO, C., HRDLIČKA, A., VALIENTE, M. Selective Transport of Lanthanides throughSupported Liquid Membranes Containing Non-Selective Extractant, Di-(2-Ethylhexyl)Phosphoric Acid as a Carrier. J. Membrane Sci. 2000, vol. 168, p. 175.

DU�EK, L., KOPTÍKOVÁ, J., HAJDÚCH, M., NOSKOVÁ, V., LUDKOVÁ, A., KA�PÁREK, I.,ZLÁMALÍKOVÁ, V. Biostatistics in standardization of chemoresistence testing in vitro. (in Czech) Klinickáonkologie. 2000, vol. 2, p. 22-29.

HÁJEK, R., �ÁČKOVÁ, D., PENKA, M, KRAHULCOVÁ, E., KOŘÍSTEK, Z., VINKLÁRKOVÁ, J.,ADLER, J., JANOVSKÁ, E., INDRÁK, K., FABER, E., DOUBEK, M., KLABUSAY, M., OLTOVÁ, A.,KUGLÍK, P., DVOŘÁKOVÁ, D., BOURKOVÁ, L., DU�EK, L., MARESCHOVÁ, I., MAYER, J.,VORLÍČEK, J. Autologous transplantation with IL-2 application to chronic myeloid leucemia patients.(in Czech) Klinická onkologie. 2000, vol. 13, p.42-47.

HILSCHEROVÁ, K., DU�EK, L., KANNAN, K., GIESY, J. P., MACHALA, M., HOLOUBEK, I.Evaluation of cytotoxicity, dioxin-like activity and estrogenicity of complex environmental mixtures. Centr.Eur. J. Publ. Hlth. 2000, vol. 8, p. 28-29.

HILSCHEROVÁ, K., DU�EK, L., KANNAN, K., GIESY, J. P., MACHALA, M., HOLOUBEK, I. Evalua-tion of cytotoxicity, dioxin-like activity and estrogenicity of complex environmental mixtures. Centr. Eur.J. Pub. Hlth. 2000, vol. 8, p. 28-29.

HOFMAN, J., DOLE�AL, L. Methodological development in soil microbial biomass analysis by FE method.(in Czech) 2. Conference ERA 2000 � Environmental Risk Assessment. Brno, Czech Rep., 12.-15.3.2000.Sborník, p. 102-105. ISBN 80-210-2328-7.

HOFMAN, J., MALÝ, S. Routine monitoring of biological potential of soils in the Czech Republic.2. Conference ERA 2000 � Environmental Risk Assessment. Brno, Czech Rep., 12.-15.3.2000. Sborník,p. 106-109. ISBN 80-210-2328-7.


HOFMANOVÁ, J., SOUČEK, K., DU�EK, L., NETÍKOVÁ, J., KOZUBÍK, A. Inhibition of cytochromeP-450 modulates all-trans retinoic acid induced differentiation and apoptosis of HL-60 cells. CancerDetection and Prevention. 2000, vol. 24, p. 325�342.

HOLOUBEK, I. Advances and trends in environmental chemistry - the case of persistent, bioaccumulativeand toxic compounds (PBTs) in the environment. Chem. Listy. 2000, vol. 94, p. 771-775.

HOLOUBEK, I. Conceptss in ecological risk assessment on local and regional levels. (in Czech)2. Conference ERA 2000 � Environmental Risk Assessment. Brno, Czech Rep. 12.-15.3.2000. Proceedings,p. 12-24. ISBN 80-210-2328-7.

HOLOUBEK, I. Ecological risk assessment - hazard identification and evaluation. (in Czech)2. Conference ERA 2000 � Environmental Risk Assessment. Brno, Czech Rep. 12.-15.3.2000. Proceedings,p. 41-54. ISBN 80-210-2328-7.

HOLOUBEK, I. Persistent, Bioaccumulative and Persistent chemicals in Central and Eastern Europe -levels and risks. Centr. Eur. J. Publ. Hlth. 2000, vol. 8, p. 3-4.

HOLOUBEK, I. Persistent, bioaccumulative and toxic compounds in environment. (in Czech) Klinickáonkologie. 2000, vol. 13, p. 21-24.

HOLOUBEK, I. Persistent, bioaccumulativve and toxic compounds - ecological and human risks. (in Czech)2. Conference ERA 2000 � Environmental Risk Assessment. Brno, Czech Rep. 12.-15.3.2000. Proceedings,p. 69-73. ISBN 80-210-2328-7.

HOLOUBEK, I., ANSORGOVÁ, A., KOHOUTEK, J., KOŘÍNEK, P., HOLOUBKOVÁ, I. The regionalbackground monitoring of POPs (PAHs, PCBs, OCPs) in the Czech Republic. Organohalogen Compounds.2000, vol. 46, p. 387-390.

HOLOUBEK, I., ANSORGOVÁ, I., KOŘÍNEK, P., KOHOUTEK, J., �TAFFOVÁ, K., PASCHOVÁ, Z.,HOLOUBKOVÁ, I., MITERA, J. The spatial and temporal variations of polycyclic aromatic hydrocarbons(PAHs) in environmental matrices in the Czech Republic. Polyclic Aromatic Compounds. 2000, vol. 20,p. 67-77.

HOLOUBEK, I., ČADOVÁ, L. Estrogens in the environment. (in Czech). Klinická onkologie. 2000,vol. 13, p. 25-30.

HOLOUBEK, I., Ecological risk assessment - approaches and trends. 7th Regional Meeting of the Centraland East European Section of SECOTOX. Bratislava, Slovakia, 25.-27.9.2000. Contributed papers,p. 53-56. ISBN 80-227-1388-0.

HOLOUBEK, I., KLÁN, P., ANSORGOVÁ, A., DEL FAVERO, D. Photochemistry of PBT compounds inice - new potential source of ice contamination ? Organohalogen Compounds. 2000, vol. 46, p. 228-231.

HOLOUBEK, I., KOČAN, A., HOLOUBKOVÁ, I., HILSCHEROVÁ, K., KOHOUTEK, J., FALANDYSZ,J., ROOTS, O. Persistent, bioaccumulative and toxic chemicals in the Central and Eastern Europeancountries - state-of-the-art report. Organohalogen Compounds 2000, vol. 46, p. 384-386.

HOLOUBEK, I., KOČAN, A., HOLOUBKOVÁ, I., HILSCHEROVÁ, K., KOHOUTEK, J., FALANDYSZ,J., ROOTS, O. Persistent, bioaccumulative and toxic compounds in the Central and Eastern European

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countries - levels and trends. 7th Regional Meeting of the Central and East European Section of SECOTOX.Bratislava, Slovakia, 25.-27.9.2000. Contributed papers, p. 22-25. ISBN 80-227-1388-0.

HOLOUBEK, I., KOHOUTEK, J., MACHÁLEK, P., DVOŘÁKOVÁ, I., BRETSCHNEIDER, B., MITERA,J., BURE�, V., FARA, M. The emission inventory of POPs (PAHs, PCBs, PCDDs/Fs, HCB) in the CzechRepublic. Organohalogen Compounds 2000, vol. 46, p. 51-55.

HOLOUBEK, I., KOŘÍNEK, P., �EDA, Z., SCHNEIDEROVÁ, E., HOLOUBKOVÁ, I., PACL, A., TŘÍSKA,J., CUDLÍN, P. The use of mosses and pine needles to detect atmospheric persistent organic pollutantsat the local and regional scale. Environ. Pollut. 2000, vol. 109, p. 283-292.

HOLOUBEK, I., VOKOUNOVÁ, �., KOMPRDA, J. Persisent organic pollutants in atmosphere and soils.(in Czech) Ochrana ovzdu�í. 2000, vol. 12, no. 32, p. 4-8, p. 17-19.

CHUMCHALOVÁ, J., DU�EK, L., KOVAŘÍK, J. Analysis of chemosensitivity of human permanentand primary cell lines. (in Czech) Klinická onkologie. 2000, vol. 2, p. 49-54.

CHUMCHALOVÁ, J., DU�EK, L., KOVAŘÍK, J. Limitations of MTT tests for selected tumorsin experiments. 2. Conference ERA 2000 � Environmental Risk Assessment. Brno, Czech Rep. 12.-15.3.2000.Proceedings, p. 134-139. ISBN 80-210-2328-7.

KLÁN, P., ANSORGOVÁ, A., DEL FAVERO, D., HOLOUBEK, I. Photochemistry of chlorobenzenein ice. Tetrahedron Letters. 2000, vol. 41, p. 7785-7789.

KMENTOVÁ, E., KUMMEROVÁ, M., HRDLIČKA, A. Influence of intact and photomodified fluorantheneon the growth of Lactuca sativa L. 2. Conference ERA 2000 � Environmental Risk Assessment. Brno, CzechRep., 12.-15.3.2000. Proceedings, p. 177-178. ISBN 80-210-2328-7.

MACHALA, M., BLÁHA, L., VONDRÁČEK, J., MINKSOVÁ, K., HOFMANOVÁ, J. Epigeneticmechanisms of toxic effects of PAHs. (in Czech) Chemické listy. 2000, vol. 94, no. 8, p. 706-707

MACHALA, M., VONDRÁČEK, J., BLÁHA, L., HOFMANOVÁ, J., KOZUBÍK, A. Strategies of useof in vitro tests in environmental risk analysis. (in Czech) 2. Conference ERA 2000 � Environmental RiskAssessment. Brno, Czech Rep., 12.-15.3.2000. Proceedings, p. 25-27. ISBN 80-210-2328-7.

MACHALA, M., VONDRÁČEK, J., BLÁHA, L., MINKSOVÁ, K., CIGANEK, M., NEČA, J. Highlymutagenic PAHs occuring in the environment are potent inducers of Ah receptor-mediated responsesin vitro. Organohalogen Compounds, 2000. vol. 46, p 341-345.

MAR�ÁLEK, B., BLÁHA, L. Comparison of senstivity of 17 ecotoxicology biotests for detectionof cyanotoxins. (in Czech) 2. Conference ERA 2000 � Environmental Risk Assessment. Brno, Czech Rep.,12.-15.3.2000. Proceedings, p. 181-183. ISBN 80-210-2328-7.

MAR�ÁLEK, B., BLÁHA, L. Cyanotoxins - human or ecosystem health ? (in Czech) 2. Conference ERA2000 � Environmental Risk Assessment. Brno, Czech Rep., 12.-15.3.2000. Proceedings, p. 118-120.ISBN 80-210-2328-7.

MAR�ÁLEK, B., BLÁHA, L., KER�NER, V. Cyanobacteria and hepatotoxic microcystins in reservoirsin the Czech Republic. (in Czech) Conference Drinking waters treatment and aquatic biology. Prague,Czech Rep., 2.-3.2.2000. Proceedings, p. 72-75

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MAR�ÁLEK, B., JINDRA, J., BLÁHA, L. Microcystins in raw and treated waters and their removalin drinking water treatment plants. (in Czech). Conference Drinking waters treatment and aquatic biology.Prague, Czech Rep., 2.-3.2.2000. Proceedings, p. 82-87

MOLDÁN, B., HOLOUBEK, I. Environmental risks - indicators. (in Czech) 2. Conference ERA 2000 �Environmental Risk Assessment. Brno, Czech Rep. 12.-15.3.2000. Proceedings, p. 33-40.ISBN 80-210-2328-7.

REGNER, B., DU�EK, L., HAJDÚCH, M. Software chemorezist (version 1.0) � complex tool for analysisof data and management of tumor chemoresistence tests. (in Czech) Klinická onkologie. 2000, vol. 2,p. 30-32.

SMILEK, P., HU�EK, K., KOSTŘICA, R., ROTTENBERG, J., �ALOUDÍK, J., DU�EK, L. Marker Ki-67and prognosis of pharynx carcinoma - preliminary results. (in Czech) Otorhinolaryngologie a foniatrie.2000, vol. 49, no. 2, p. 110-113.

SVOBODNÍK, A., HOFMAN, J., DOLE�AL, L. ANDĚL, P., MALÝ, S., DU�EK, L. Possibilitiesand limitations of substratum induced respiration in soil stress indiction. (in Czech) 2. Conference ERA2000 � Environmental Risk Assessment. Brno, Czech Rep. 12.-15.3.2000. Proceedings, p. 96-101.ISBN 80-210-2328-7.

TESAŘOVÁ, M., �ROUBKOVÁ, E., KORDIOVSKÝ, R., VAKULA, J., DU�EK, L. Structure and activityof microbial society in soils contaminated with persistent organic pollutants and heavy metals. (in Czech)2. Conference ERA 2000 � Environmental Risk Assessment. Brno, Czech Rep. 12.-15.3.2000. Proceedings,p. 55�64. ISBN 80-210-2328-7.

VONDRÁČEK, J., BLÁHA, L., MACHALA, M. Estrogenicity of environmental samples and selectedorganic contaminants. (in Czech) 2. Conference ERA 2000 � Environmental Risk Assessment. Brno, CzechRep., 12.-15.3.2000. Proceedings, p. 194-195. ISBN 80-210-2328-7.

ZLÁMALÍKOVÁ, V., DU�EK, L., KOPTÍKOVÁ, J., HAJDÚCH, M. Analysis and interpretaionof the dose-response curves: common problem of ecotoxicology and predictive oncology. 2. ConferenceERA 2000 � Environmental Risk Assessment. Brno, Czech Rep. 12.-15.3.2000. Proceedings, p. 140�145.ISBN 80-210-2328-7.

Abstracts of conference contributions:ABRAHÁMOVÁ, J., KUBALA, E., DU�EK, L. Wide mammography screenign, five years resultsof the study in Prague. (in Czech) 4. Mammology Symposium. Praha, Czech. Rep., 23.�24.11.2000.

ANSORGOVÁ, A., HOLOUBEK, I. Some non-traditional types of organic environmental pollutants. SeminarAnalyses of organic compounds in environment. Komorní Lhotka, Czech Rep. 16.-19.10.2000.

BLÁHA, L., MAR�ÁLEK, B., BLÁHOVÁ, L., BABICA, P. Concentrations of dissolved microcystinsin drinking waters in the Czech Republic. Eurocyan Workshop � Europe Facing Toxic CyanobacterialBlooms. Toulouse, France, 12.-14.12.2000.

BLÁHA, L., MAR�ÁLEK, B., TURÁNEK, J. Temporal trends in microcystin toxicity in reservoirsof the Czech Republic. Eurocyan Workshop � Europe Facing Toxic Cyanobacterial Blooms. Toulouse,France, 12.-14.12.2000.

DEPARTMENT OF ENVIRONMENTAL CHEMISTRY AND ECOTOXICOLOGY

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BULIKOVÁ, A., MATÝ�KOVÁ, M., DU�EK, L., ZAVŘELOVÁ, J., FOJTÍK, Z., TOBOLÍKOVÁ, V.Antiphospholipid antibodies and thromboses in pateints with rheumatologic diseases and tumors.16th International Congress On Thrombosis, Porto, Portugal, 8. - 12.5.2000.

ČUPR, P., PROKOP, Z., HOLOUBEK, I. Screening evaluation of environmental risks in soils and sediments.(in Czech) Conference Industrial toxicology and ecotoxicology 2000. Kouty na Desnou, Czech Rep.15.-19.5.2000.

DEL FAVERO, D., KLÁN, P., ANSORGOVÁ, A., HOLOUBEK, I. Ice photochemistry of chlorbenzens.52nd Symposium of Chemical Societies, České Budějovice, Czech Rep. 17.-20.9.2000.

DOLINOVÁ, J., HRDLIČKA, A. Automated Hot Solvent Extraction of Atrazine and Its Degradation Productsfrom Soil Samples. Progress in Chromatography and Electrophoresis 2000. Pardubice, Czech Rep.,5.-6.9.2000, Proceedings, p. 77.

DU�EK, L., MACHALA, M., GELNAR, M. Diversity of freshwater fish parasites correspond to indicationof stress by biochemical markers. (in Czech) 2. Conference ERA 2000 � Environmental Risk Assessment.Brno, Czech Rep. 12.-15.3.2000.

DU�EK, L., PAVLI�, P., SVOBODNÍK, A., KOPTÍKOVÁ, J., REGNER, B., ABRAHÁMOVÁ, J., KUBALA,E. Informational basis for pilot programm of breast carcinoma screening in Czech Republic. (in Czech).4. Mammology Symposium. Praha, Czech Rep., 23.�24.11.2000.

DU�EK, L., SVOBODNÍK, A., REGNER, B., ABRAHÁMOVÁ, J., KUBALA, E. Multivariate statisticalanalysis of potential predictors of malignity and benignity at breast carcinoma - pilot analysis of 3800digital records. (in Czech) 4. Mammology Symposium. Praha, Czech Rep., 23.�24.11.2000.

DU�EK, L., TYKVA, R., DOLE�AL, L., HOFMAN, J., TŘÍSKA, J., CUDLÍN, P. Effect of HCB on soilmicrobial communities - methodological study. (in Czech). 2. Conference ERA 2000 � Environmental RiskAssessment. Brno, Czech Rep. 12.-15.3.2000.

DU�EK, L., �ALOUDÍK, J. Specifications in evaluation of success in cure of oncology patients. (in Czech)SÚKL Seminar Praha, Czech. Rep., 23.11.2000.

DU�EK, L., �ALOUDÍK, J. Visualization and interpretation of parameters in expert system for data NOR.(in Czech) XXIV. Oncology days, Brno. Brno, Czech Rep., 24.-26.5.2000.

HOFMAN, J., DU�EK, L., DOLE�AL, L. Methodological process of microbial biomass determinationwith classical fumigation-extraction method. Prague 2000 � 5th International Symposium and Exhibitionon Environmental Contamination in Central and Eastern Europe, Prague, Czech Rep. 12.-14.10.2000.

HOLOUBEK I. PCBs and PCDDs/Fs in the Czech Republic and Central and Eastern European Countries.Subregional Workshop on Identification and Management of PCBs and dioxins/furans. Dubrovnik-Cavtat,Croatia, 29.5.-1.6.2000.

HOLOUBEK, I. Advances and Trends in Environmental Chemistry - The Case of Persistent, Bioaccumulativeand Toxic Compounds (PBTs) in the Environment. 52nd Symposium of Chemical Societies, České Budějovice,Czech Rep. 17.-20.9.2000.


HOLOUBEK, I. Contaminated sites world-wide. PCB Workshop. Recent Advances in the EnvironmentalToxicology and Health Effects of PCBs. Lexington, Kentucky, USA, 9.-12.4.2000.

HOLOUBEK, I. Persistent, bioaccumulative and toxic chemicals in the Central and Eastern Europeancountries - state-of-the-art report. Prague 2000 � 5th International Symposium and Exhibitionon Environmental Contamination in Central and Eastern Europe. Prague, Czech Rep., 12.-14.9.2000.

HOLOUBEK, I. Problems of POPs - concepts and trends in research. (in Czech) Conference Industrialtoxicology and ecotoxicology 2000. Kouty na Desnou, Czech Rep. 15.-19.5.2000.

HOLOUBEK, I. Regional background levels of POPs in the Central Europe. EMEP Task Forceon Measurements and Modelling. Vienna, Austria, 23.-25.10.2000.

HOLOUBEK, I., ANSORGOVÁ, A., KOHOUTEK, J. Persistent Organic Pollutants (POPs) on the regionallevel in the Czech Republic � 12 years of measurements. Symposium 2000 � EUROTRAC-2. Transportand Chemical Transformation of Pollutants in the Troposphere. Garmisch-Partenkirchen, Germany,27.-31.3.2000.

HOLOUBEK, I., ANSORGOVÁ, A., KOHOUTEK, J., KOŘÍNEK, P., HOLOUBKOVÁ, I.: The regionalbackground monitoring of POPs (PAHs, PCBs, OCPs) in the Czech Republic. Symposium Dioxin�2000.Monterey, California, USA, 13.-17.8.2000.

HOLOUBEK, I., ČUPR, P., HOFMAN, J., ADAMEC, V. Ecological risk assessment - a case studyof complex monitoring ČMC, a.s., Mokrá. (in Czech) 2. Conference ERA 2000 � Environmental RiskAssessment. Brno, Czech Rep. 12.-15.3.2000.

HOLOUBEK, I., DU�EK, L., MACHALA, M., ČUPR, P., BLÁHA, K. Project IDRIS - Ecological RiskAssessment - regional approaches. NATO Advanced Research Workshop: Assessment and Managementof Environmental Risks: Methods and Applications in Eastern European and Developing Countries.Lisbon, Portugal, 1.-4.10.2000.

HOLOUBEK, I., DUTČAK, S. EMEP Superstations - conceptual approaches. EMEP Task Forceon Measurements and Modelling. Vienna, Austria, 23.-25.10.2000.

HOLOUBEK, I., KLÁN, P., ANSORGOVÁ, A., DEL FAVERO, D. Photochemistry of PBT compoundsin ice - new potential source of ice contamination ? Symposium Dioxin�2000. Monterey, California, USA,13.-17.8.2000.

HOLOUBEK, I., KOČAN, A. Persistent, bioaccumulative and toxic chemicals in the Central and EasternEuropean countries - state-of-the-art report � recognition and definition of hot spots. Workshopon Contamination of Food and Agroproducts. Vara�din, Croatia, 28.9.�1.10.2000.

HOLOUBEK, I., KOČAN, A., HOLOUBKOVÁ, I., HILSCHEROVÁ, K., KOHOUTEK, J., FALANDYSZ,J., ROOTS, O. Persistent, bioaccumulative and toxic chemicals in the Central and Eastern Europeancountries - state-of-the-art report. Symposium Dioxin�2000. Monterey, California, USA, 13.-17.8.2000.

HOLOUBEK, I., KOČAN, A., HOLOUBKOVÁ, I., KOHOUTEK, J., FALANDYSZ, J., ROOTS, O.,HILSCHEROVÁ, K. Polychlorinated biphenyls in Central and Eastern European countries � sources,levels and risks. PCB Workshop. Recent Advances in the Environmental Toxicology and Health Effectsof PCBs. Lexington, Kentucky, USA, 9.-12.4.2000.

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HOLOUBEK, I., KOHOUTEK, J. Persistent organic pollutants in the Central and Eastern EuropeanCountries - emissions, their inventories and environmental levels. Workshop on control options/technologies to abate heavy metals and persistent organic pollutant emissions from stationary sourcesand products. Průhonice, Czech Rep., 26.-28.4.2000

HOLOUBEK, I., KOHOUTEK, J., BURE�, V., FARA, M., MITERA, J. Polychlorinated dibenzo-p-dioxinsand dibenzofurans (PCDDs/Fs) - current approaches for toxicity and sources assessment in CzechRepublic. (in Czech) Conference Emision Monitoring. Lázně Bohdaneč, Czech Rep. 20.-21.3.2000.

HOLOUBEK, I., KOHOUTEK, J., MACHÁLEK, P., DVOŘÁKOVÁ, I., BRETSCHNEIDER, B., BURE�,V., MITERA, J., FARA, M. The emission inventory of POPs (PAHs, PCBs, PCDDs/Fs, HCB) in the CzechRepublic. Symposium Dioxin�2000. Monterey, California, USA, 13.-17.8.2000.

KLÁN, P., DEL FAVERO, D., ANSORGOVÁ, A., HOLOUBEK, I. Ice photochemistry of chlorobenzenes.Symposium 2000 � EUROTRAC-2. Transport and Chemical Transformation of Pollutantsin the Troposphere. Garmisch-Partenkirchen, Germany, 27.-31.3.2000.

KOČAN, A., HOLOUBEK, I. Persistent, bioaccumulative and toxic chemicals in the Central and EasternEuropean countries - state-of-the-art report � human exposure. Workshop on Contamination of Foodand Agroproducts. Vara�din, Croatia, 28.9.�1.10.2000.

MAR�ÁLEK, B., BLÁHA, L. Comparison of the sensitivity of 17 microbiotests for detectionof cyanobacterial hepatotoxins. Eurocyan Workshop � Europe Facing Toxic Cyanobacterial Blooms.Toulouse, France, 12.-14.12.2000.

PE�KA, S., JURA, R., KADAŇKA, Z., SVOBODNÍK, A., DU�EK, L. Factors affecting timeof hospitalization of acute CMP. (in Czech) 28. Czech-Slovak Neurovascular Symoposium. Zlín, CzechRep., 8.�10.6.2000.

PROKOP, Z., ČUPR, P., DU�EK, L., HOLOUBEK, I. Mobility, bioavailability and toxic effectsof cadmium in soil. Prague 2000 � 5th International Symposium and Exhibition on EnvironmentalContamination in Central and Eastern Europe. Prague, Czech Rep., 12.-14.9.2000.

PROKOP, Z., ČUPR, P., DU�EK, L., HOLOUBEK, I. Mobility, bioavailability and toxic effectsof cadmium in soil. Prague 2000 � 5th International Symposium and Exhibition on EnvironmentalContamination in Central and Eastern Europe, Prague, Czech Rep. 12.-14.10.2000.

PROKOP, Z., ČUPR, P., HOLOUBEK, I. Bioavailability evaluation of organic compounds to soilmicroorganisms. (in Czech). Konference Biodegradace IV. Seč, Czech Rep. 8.-9.3.2000.

SALAJKA, F. HRAZDIROVÁ, A., ZLÁMALÍKOVÁ, V., DU�EK, L. Subjective health and quality of lifein patients with lung cancer. World Congress on Lung Health and 10th ERS Annual Congress. Florence,Italy, 30.8.�3.9.2000.

SVOBODOVÁ, Z., DU�EK, L., VYKUSOVÁ, B., �MÍD, R., DOLE�AL, L. Bioaccumulation of mercuryin muscle tissue of fish in the Elbe river � multispecies monitoring study 1991 � 1999. 9th Magdeburgsseminar, Berlin, Germany, 24. � 26.10.2000.

�TĚRBA, J., DU�EK, L., KEPÁK, T., MUDRY, P., DOLE�AL, L., KOPTÍKOVÁ, J. Multivariatepredictive models of further febrile neutropenia episodes severity � probabilistic approach. 32nd Meeting


of the International Society of Paediatric Oncology. Amsterdam, The Netherlands, 5.-7.10.2000. Abstractin Medical and Pediatric Oncology, 2000, vol. 35, no. 3, p. 274.

VAGUNDA, V., VAGUNDOVÁ, M., DU�EK, L., PETRÁKOVÁ, K. Apoptic and mitotic indexes as effec-tive predictive factors in B lymphomas. XXIII International Congress of the International Academy ofPathology. Nagoya, Japan, 15. � 20.10.2000.


Grant Agency of the Czech Republic526/98/1147Du�ek, L.: Diversity and functioanal analysis of soil microbial communities in terrestrial ecosystemscontaminated by persistent organic pollutants (POPs)

525/00/D101Bláha, L.: In vitro methods for studies of epigenetic toxicity of xenobiotics

Grant Agency of the Ministry of Education, Youth and Sport0759/98Čupr, P.: Toxicity and bioavailability testing in sediments, soils and solid wastes without extraction

CEZJ 0714 0003Holoubek, I.: Environment, Carcinogenesis, Oncology

Governmental Council for Science and Research CR / Ministry of the Environment CRVaV/340/1/00Holoubek, I.: Region specific approaches in the analysis of ecological risks � methodology of assessmentin the relationships to the natural catastrophes

VaV/650/3/00Holoubek, I.: Movement and occurrence of harmful substances in hydrosphere of the CR

Other grant agencies5th EU RTD framework programme - kontrakt EVK1-CT-1999-0001Bláha, L. (cooperation): �BIOFILMS� - Natural biofilms as high tech conditioners for drinking water.


2nd Conference �ERA 2000� � Environmental Risk Assessment. Brno, Czech Rep., 12.-15.3.2000.(I. Holoubek - chairman of the organizing committee, other department staff - coorganizers).

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DU�EK, L. Multivariate statistical analysis of potential predictors of malignity and benignity at breastcarcinoma - pilot analysis of 3800 digital records. (in Czech) 4. Mammology Symposium. Praha, CzechRep., 23.�24.11.2000 (invited lecture)

HOLOUBEK, I. Polychlorinated biphenyls in Central and Eastern European countries � sources, levelsand risks. PCB Workshop. Recent Advances in the Environmental Toxicology and Health Effects of PCBs.Lexington, Kentucky, USA, 9.-12.4.2000 (invited lecture)

HOLOUBEK, I., Ecological risk assessment - approaches and trends. 7th Regional Meeting of the Centraland East European Section of SECOTOX. Bratislava, Slovakia, 25.-27.9.2000 (invited lecture)


Based on the previous activities of EERO (European Environmental Reseach Organization), ESF(European Scientific Foundation) Network on Persistent, Bioaccumulative and Toxic chemicals (ESFNetwork on PBTs Chemicals) was established with the following scientific and research topics:

� the fate of PBTs in the European region - source inventories, emission/deposition processes,long-range transport, transformation processes and bioavailability of PBTs in terrestrial ecosystems,modeling of chemical fate in the environment at the local, regional and global scale with specialattention to new types of chemicals and those for which inadequate monitoring data exist;

� the developing of new sampling and analytical methods for PBTs;

� the study of efffects on various types and levels of biota with special attention to study of effectsof environmental mixtures and study of �unknown� effects � study of phytotoxic effects, effects onsoil microbial populations and soil fauna, effects on aquatic biota, the developing of mechanism-based biomarkers of effect, study of non-genotoxic carcinogenesis;

� ecological risk assessment � reliable monitoring data are needed for risk assessmentand model calibrations.

Department and its research centre RECETOX is the co-ordination centre of this network. ESF Networkon PBTs compounds includes 15 european and US universities and research institutes.


Klára Hilsherová-�taffová � State Michigan University, East Lansing, MI, USA

Alan Gavel � University of Ghent, Belgium

Michal �karek � University of Ghent, Belgium



Holoubek, I.: member of UNEP/IFCS � POPs Protocol � regional experts group � Regional Co-ordinatorof GEF Regionally-based Assessment on Persistent Toxic Substances; member of UN/ECE � Task Forcefor Measurements and Modelling, Task Force on Emission Inventories; member of SETAC - Societyof Environmental Chemistry and Toxicology; member of SECOTOX - Society of Ecotoxicologyand Chemical Safety - member of Central and Eastern Europen Regional Committee; member of Societyfor Risk Analysis; chairman of the Czech Society for Environmental Chemistry and Ecotoxicology,member of Scientific Council of Masaryk Oncological Institute; person responsible for EnvironmentalRisk Assessment (Ministry of the Environment); member of Working group Biology and Ecology,Commission for Accreditation, Ministry of Education, Youth and Sport; member of sub-commissionfor Chemistry, Grant Agency, CR; chairman of the council of Ph.D. study Environmental ChemistryMU Brno, member of the council of Ph.D. study Environmental Chemistry VUT Brno, memberof the council of Ph.D. study Ecology MU Brno, member of the council of Ph.D. study Food chemistryand analysis V�CHT Praha, Ecology and Applied Ecology Charles University, Praha; member of editorialboard Air Protection (CR), member of editorial board Environmental Science and Pollution Researchand Acta Hydrobilogica et Hydrochimica.

Hrdlička, A.: PHARE Project Manager, Project No. EC/AIR/21-CZ. Grant evaluation for the Fundof Advancement of Universities, Ministry of Education CR. Member of the Council for PostgraduateStudents (Environmental Chemistry), Faculty of Science, Masaryk University, Brno.

�eda, Z.: Chairman of the Natural History Club in Brno. Chairman of the Excursion Section of the NaturalHistory Club in Brno. Member of the Advisory Board for the Revitalization of Water Flows, River BasinMorava, Brno. Member of the Advisory Board for the Biospherical Reserve and Protected LandscapeRegion Pálava, Mikulov. Member of the Central Commission for the Biological Olympiad, Prague.Member of the Council for Postgraduate Students (Ecology), Faculty of Science, Masaryk University,Brno.

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Department of Inorganic Chemistry


Pedagogical activities

The Department of Inorganic Chemistry provides education in the basic chemical disciplines, i.e. generaland inorganic chemistry for students at the bachelor level, who major in chemistry, biology, geologyand physics, as well as for chemistry teachers. Advanced inorganic chemistry lectures and coursesat the master level are offered for students who major in inorganic chemistry. The Department alsoprovides a basic course of nuclear chemistry and offers an advanced course in radioecology. A specializedlaboratory course of inorganic chemistry students is offered to the students who major in inorganicchemistry.

Instrumentation

A new PANAMETRICS moisture monitor series 35 with aluminium oxide humidity sensor and computerenhanced response enables quantitative monitoring of moisture traces in the inert-gas supply.

The Department has a well-equipped X-ray structure laboratory. The four circle k-axis diffractometerKUMA KM-4 has been upgraded by installing a new CCD area detector. The Oxford cryosystem deviceenables a routine low temperature data collection. We are capable of growing single crystals from liquidsor liquefied gases and thus determine their solid state structure.

The laboratory of vibrational spectroscopy is equipped with an EQUINOX 55/S/NIRFTIR spectrometer, Bruker, which enables measurements of absorption spectra in the near(15 000-4 000 cm-1) and middle (4 000-400 cm-1) infrared regions. The spectral resolution is 0,5 cm-1.The FT Raman spectral measurements with FT-RA module FRA 106/S can be performed with a resolutionof 1,5 cm-1. An air-cooled Nd:YAG laser (1064 mm, max. output 500 mW) is used for spectra excitation.

A chemical pumping unit PC 004 Vario, Vacuubrand, Germany enables vacuum distillation of corrosiveor hydrolytically unstable substances at a preset constant pressure.

An inert atmosphere glove box MBraun UNILAB has been obtained as a generous gift from the Alexandervon Humboldt Foundation. It allows handling of highly moisture and air sensitive materials. The innernitrogen atmosphere of the box contains less than 1 ppm of water and oxygen.

A new NMR probe head now allows measurements of heterocorrelated (1H, 13C, 19F, 31P) 2D spectraon a Bruker 300 spectrometer.

Research activities

The interactions between POF3 and some aprotic nitrogen bases were investigated by 19F and 31P NMRspectroscopy. The reaction with pyridine gave a crystalline 1:1 donor-acceptor complex py·POF3

45DEPARTMENT OF INORGANIC CHEMISTRY

with a novel dimeric structure of trans-py2·P2O2F6, whereas both possible stereoisomers of an 1:2 adductpy·2POF3, the cis- and trans- py·PF4OP(O)F2, were identified in the solution.

The investigation in the filed of new extraction and complexing agents - derivatives of bis(phosphoric)acidsof the common formula (RO)(OH)P(O)[(OCH2CH2)3O]P(O)(OH)(OR), R = alkyl, aryl, was finished.It seems that the dodecyl derivative is the best extraction agent for Eu, Am, and Ce.

An intensive work continued on the study of reactions of chlorodithiophoshoric acid pyridiniumbetaine,PyPS2Cl, with polyfunctional nucleophile reagents. The reaction of PyPS2Cl with thiosemicarbazidederivatives (2-methyl-4-isopropyl- or 2-methyl-4-tert.-butylthiosemicarbazide) led to the formationof new five membered P-N-N-C-S heterocyclic compounds, e. i.

5-i sopropylamino-4-methyl-2-sulf ido-2- thioxo-1,3,4 ,2l5- thiadiazaphospholan-5-oniumor 5-tert.-butylamino-4-methyl-2-sulfido-2-thioxo-1,3,4,2l5-thiadiazaphosholan-5-onium. These compoundshave a three-coordinate C-atom in the cycle. Its positive charge is compensated by a negative onedelocalized on the PS2-group.

In the research area of inorganic materials chemistry, we prepared a series of cage titanosilicatesas organic-soluble molecular precursors. The reactions of these molecular building units with variousprotic reagents were studied with the aim of establishing reactivity patterns of the titanosilicate functionalgroups. The functionalized molecules will be assembled via non-aqueous sol-gel routes to formthree-dimensional ordered networks. Resulting materials find applications as molecular sieves, adsorbents,and selective catalysts. A new non-aqueous sol-gel route to mixed oxide materials has been developed.It allows mixing of the components at a molecular level and provides materials with a high degreeof homogeneity. These products are useful refractory, optical, and electronic materials. Mesoporousmetallophosphate materials were prepared by a supramolecular templating route. A new gemini typesurfactant was employed. A phase transformation from layer to hexagonal structure was observedin the aluminophosphate system.

The preparation and spectroscopic characterization of tellurium heteroleptic complexes the type TeLX2;X=monodentate ligand; L=bidentate ligand (substituted imidophosphinates) [Ph2P(E)-NH-P(E)Ph2],E=chalkogens have been introduced in our research activities. To extend the knowledge of the complexchemistry of this element (including structural investigations), a series of new selenium (for comparison)and tellurium compounds have been synthesized and subsequently their structures have been determinedby means of X-ray crystallography.

Research activities of the radiochemical section of the Department focus on the use of radioactive tracersin the study of complex equilibria in solutions and in elucidation of the chemistry of solvent extractionof selected metal ions. Recent topics included the study of solvent extraction of Eu(III) and Am(III) fromaqueous-organic media, and complexation of selected metals with humic acids. The radiochemical labora-tory is also engaged in the determination of radon in the environment.

Halogenides of imido-bis(sulfuric) acid and their salts have recently attracted an attention as perspectivesolutes in lithium batteries. The reactions of Cl3PNSO2Cl with various nucleophilic and electrophilicreagents lead to derivatives of imido-bis(sulfuric) acid and various polyheteroatomic molecules. Oneof the aims of this research is a synthesis of a genuine heterocycle containing no metal atoms. This re-search is performed in collaboration with the Rhodia company.

The research in the area of oxidized imidodiphosphinates was carried on. We succeeded in the synthesisof three new chiral phosphorus ligands (one phosphorus bears electronically different groups � phenyl as

CHEMISTRY46

well as phenoxy group), which were isolated in form of crystalline racemates. Further investigationsof stereoselective synthesis of chiral P-N-P systems continue. In addition to asymmetrical P-N-P ligandsof the general formula R2P(E)-NH-P(E�)R�2; R, R� = iPr, Ph, PhO; E, E� = O, S, Se, the chemistry of ligandswith different P-bridging group (disubstituted ferrocene, pyridine) was developed. The intentionis to compare the relations of both organic substituents in R2P(E)- groups and bridging group (Fc, NH, Py,CH2 etc.) to a central core geometry of coordination compounds.

Within the framework of applied research the extraction capability of prepared P-N-P ligands towards110mAg a 241Am radionuclides was studied. Catalytic properties of Pd-complexes in process of oxidativecarbonylation of phenol were also investigated (in collaboration with National Institute of Materialsand Chemical Research in Tsukuba, Japan). Some species were found to be remarkably efficientin both extraction and catalytic research.

DEPARTMENT STAFF

Head:Zdirad �ák (Professor, RNDr., CSc.)Professor:Jiří Hála (RNDr., CSc.)Associate Professors:Josef Novosad (RNDr., CSc.)Jiří Pinkas (RNDr., Ph.D.)Jiří Příhoda (RNDr., CSc.)Antonín Rů�ička (RNDr., CSc.)Jiří Tou�ín (RNDr., CSc.)Assistant Professors:Milan Alberti (RNDr., CSc.)Milo� Černík (RNDr., CSc.)Dalibor Dastych (RNDr., Dr.)Ale� Mareček (RNDr., CSc.)Marek Nečas (Mgr.)Věra Novoměstská (Mgr.)Technicians:Světlana FilípkováHelena HřibováZdena MichaličkováJiří SmolaAlena �evčíkováSecretary:Vladimíra VeselskáPh.D. Students:Full timeMarek Nečas (Mgr.)Věra Novoměstská (Mgr.)Michal Janča (Mgr.)Radek Sluka (Mgr.)Zuzana Brlejová (Mgr.)Markéta Chromá(Mgr.)

47

Lenka Jablonská (Mgr.)Vojtěch Jančík (Mgr.)Luká� Richtera (Mgr.)Pavel Rovnaník (Mgr.)Jan Taraba (Mgr.)


Diploma theses:Brlejová, Z.: Preparation of new precursors and study of new nonaqueous routes to metallosilicateand �phosphate materials. (supevisor: J. Pinkas) (in Czech).

Chromá, M.: Preparation of new mesoporous metallophosphate materials. (supevisor: J. Pinkas) (in Czech).

Jablonská, L.: Reactions of thiophosphoric acid derivatives with polyfunctional nucleophiles. (supevisor:J. Příhoda) (in Czech).

Jančík, V.: Study of reactions of P3N3X6 (X = F, Cl, Br) with silylating reagents. (supevisor: M. Alberti)(in Czech).

Richtera, L.: Study of reactions of P3N3X6 and its amido derivatives with SeOCl2 and SeCl4. (supevisor:J. Tou�ín) (in Czech).

Rovnaník, P.: On the possibility of the synthesis of s3l5-phosphorane FPO2. (supevisor: M. Černík)(in Czech).

Taraba, J.: Reactivity of Cl3PNSO2Cl and its derivatives. (supevisor: Z. �ák) (in Czech)

Bednaříková, T.: Preparation of Cl2(NH2)P=NSO2Cl and its reactivity. (supevisor: M. Alberti) (in Czech).

Klíčová, H.: Preparation of Cl3P=N�SO2�N=PCl3 and its reactivity. (supevisor: M. Alberti) (in Czech).

PUBLICATIONS

Textbooks:MAREČEK, A., HONZA, J. Chemistry for four-year secondary schools, vol. 3. Olomouc. 2000. 250p.ISBN 80-7182-057-1.

Scientific papers:International journals and full-paper proceedings:PASTOREK, R., TRÁVNÍČEK, Z., MAREK, J., DASTYCH, D., �INDELÁŘ, Z: Ni (II)-Piperidinedithiolarbamate complex with bidentate phosphorus-donor ligands. Polyhedron. 2000, no. 19,p. 1713-1717.

DEPARTMENT OF INORGANIC CHEMISTRY

CHEMISTRY48

BIRDSALL D. J., NOVOSAD J., SLAWIN A. M. Z. AND WOOLLINS J. D.: Synthesis and crystalstructures of tellurium complexes containing imidophosphinate ligands. J. Chem. Soc., Dalton Trans. 2000,p. 435.

NOVOSAD J., MESSIMERI A. C., PAPADIMITRIOU C. D., VELTSISTAS P. G., WOOLLINS J. D.:Copper(II) oxalate and oxamate complexes. Trans. Metal Chem. 2000, no. 25(6), p. 664.

GOYAL M., NOVOSAD J., NEČAS M., ISHII H., NAGAHATA R., SUGIYAMA J., ASAI M., UEDA M.,TAKEUCHI K.: Novel usage of palladium complexes with P-N-P ligands as catalysts for diphenylcarbonate synthesis. Appl. Organometal. Chem. 2000. no.14, p. 629.

HERRMANN, E., �ÁK, Z., NOUAMAN, M.: Unerwartete Reaktion von Diphenoxythiophosphorylchloridund Dophenoxyphosphorylchlorid in Acetonitril - Dieerste Vertreter eines N-Phosphorylierten3-Amino-Crotonitrils- Strukturuntersuchungen. Phosphorus, Sulfur and Silicon. 2000, no. 164,p. 103-129.

JEGOROV, A., PAKHOMOVA, S., HU�ÁK, M., KRATOCHVÍL B., �ÁK, Z., CVAK, L., BUCHTA, M.:Cyclosporins of Symmetry P21 - a Series of Clathrates. J. Inclusion Phenomena and MacrocyclicChemistry. 2000, no. 37, p. 137-153.

Abstracts of conference contributions:SLUKA, R., ČERNÍK, M. Synthesis of fluorodi- and fluorotriphosphates. Advances in InorganicChemistry. Modra-Piesok, Slovakia, 6. - 9. 6. 2000, p. 40.

JANČA, M., PŘÍHODA, J. Reaction of py.PS2Cl with thiosemicarbazide derivatives. Advancesin Inorganic Chemistry. Modra-Piesok, Slovakia, 6.-9. 6. 2000, p. 14.

NOVOMĚSTSKÁ, V., PŘÍHODA, J., HERRMANN, E. Extraction capability of new bis(alkylphosphates).Advances in Inorganic Chemistry. Modra-Piesok, Slovakia, 6.-9. 6. 2000, p. 31.

PŘÍHODA, J. et al. Research activities in the Department of Inorganic Chemistry, Faculty of Science,Masaryk University Brno. Advances in Inorganic Chemistry. Modra-Piesok, Slovakia, 6.-9. 6. 2000, p. 7.

JANČA, M., PŘÍHODA, J. Reaction of py.PS2Cl with thiosemicarbazide derivatives. Advancesin Inorganic Chemistry. UK Bratislava, Slovakia, 11. 4. 2000.

SLUKA, R., ČERNÍK, M. Solvolysis P-Cl and P-O-P bonds by diphosphoryl tetrafluoride � a path for thesynthesis of a new class of fluorophosphates. UK Bratislava, Slovakia, 11. 4. 2000.

NOVOMĚSTSKÁ, V., PŘÍHODA, J., HERRMANN, E. Utilization of new bis(alkylphosphates) for solventextraction. UK Bratislava, Slovakia, 11. 4. 2000.

NOVOSAD J., NEČAS M., LY L. Q., �ÁK Z., AND WOOLLINS J. D. The first genuine heterocycle[Ph3PCu{Ph2P(S)-N-C(O)Ph}]

9th Internat. Symposium on Inorganic Ring Systems (IRIS IX). Saarbrucken, Germany, 2000.

NEČAS, M., NOVOSAD, J. Synthesis of new P-N-P ligans and their coordination chemistry. UK Bratislava,Slovakia, 11. 4. 2000.

CHROMÁ, M., VÁVRA, V., FRÖBA, M., ROESKY, H. W., PINKAS, J. Mesostructured MetallophosphateMaterials. 33rd Heyrovský Discussion �Nanostructures on Electrodes�. Castle Trest, Czech Republic,18-22. 6. 2000.

49DEPARTMENT OF INORGANIC CHEMISTRY


Grant Agency of the Czech Republic203/95/1190�ák, Z.: Structure and Bonding in the Compounds of N, P, S and Se and in the Complexes of Fe, Co, Ni withN, P, S � Ligands.

Grant Agency of the Ministry of Education, Youth and Sports of the Czech RepublicH 921/2000Novosad J., �ák Z., Pinkas J.: Innovation of the laboratory course in Inorganic Chemistry.

Research ProjectCEZ: J07: 143100011�ák, Z.: Structure, Bonding, Properties, and Analysis of Synthetic and Natural Molecular Assemblies.


Pinkas, J.: Institute of Inorganic Chemistry, Göttingen University, Germany, invited lecture (April 2000)

Pinkas, J.: Department of Inorganic Chemistry, Charles University, Prague, CR, invited lecture(November 2000)

Pinkas, J.: Slovak Metallurgical Society and Department of Metallurgy, Technical University, Kosice,Slovakia, invited lecture (December 2000)

Příhoda, J.: School of Technology and Economics Dresden, Germany, 1 week (September 2000)

�ák, Z.: School of Technology and Economics Dresden, Germany, 1 week (September 2000)

Novosad J.: Department of Chemistry, University of Valencia, Spain, 3 weeks (January 2000)

Novosad J.: Department of Applied Chemistry, College of Engineering, Chubu University, Japan, 2 months(October-November 2000)


Foreign visitorsPriv. Doz. Dr. Dietrich Gudat, University of Bonn, Germany, Visiting Professor, 2 weeks, lecture courseHeteronuclear NMR Spectroscopy (October 2000).

Professor Dr. Hans Joachim Breunig, University of Bremen, Germany, 1 week (October 2000)

CooperationsUniversity of St Andrews, Department of Chemistry, St Andrews, UK (Prof. J.D. Woollins) �CoordinationChemistry of P-N Ligands� (J. Novosad, M. Nečas).

University of Bergen, Department of Chemistry, Bergen, Norway (Prof. S. Husebye) �Studies of Structure,Coordination and Bonding in Tellurium Compounds� (J. Novosad, M. Nečas)

National Institute of Materials and Chemical Research, Tsukuba, Japan, (Dr. K. Takeuchi) �CatalystSystem for Oxidative Carbonylation of Phenol and Diphenols� (J. Novosad, M. Nečas)

CHEMISTRY50

Chubu University, Department of Applied Chemistry, Kasugai, Japan (Prof. M. Watanabe) �Chemistryof Polyphosphates� (J. Novosad)

Kaunas University of Technology, Department of Chemical Technology, Kaunas, Lithuania(Prof. V. Janickis) �Chemistry of Polychalcogen Compounds� (J. Novosad, M. Nečas)

School of Technology and Economics, Dresden, Germany (Professor E. Herrmann) �Organophosphoruscompounds and their complexes� (Z. �ák, J. Příhoda).

University of Wroclaw, Institute of Chemistry, Poland (Professor T.Glowiak), �Low temperaturediffractometry� (Z. �ák).

University of Vienna, Institute of Inorganic Chemistry (Dr. P. Unfried) and Institute of Mineralogyand Crystallography (Dr. G. Giester), �Structures of rare earth metal compounds� (Z. �ák).

University of Vienna, Wissenschaftliche Technische Zusammenarbeit, �Program - Kontakt 1999-7�,�Synthesis, Crystal Chemistry and Properties of Lanthanoid Metal Cluster in Basic Nitratesand Paratungstates� (Z. �ák).

Institute of Inorganic Chemistry, University of Göttingen, Germany (Professor H. W. Roesky),�Molecular Alumino- and Gallophosphates as Models of Zeolite Building Units� (J. Pinkas).

Institute of Inorganic Chemistry and Applied Chemistry, University of Hamburg, Germany (Dr. M. Froeba),�New Non-aqueous Sol-Gel Routes to Titanosilicate Materials� (J. Pinkas).

Chemical Faculty, University of Bielefeld, Germany (Dr. W. Plass), �Vanadosilicate and-PhosphateMaterials� (J. Pinkas).


Radek Sluka and Michal Janča, Institute of Inorganic Chemistry, University of Göttingen, Germany, 3months (September-December 2000)


Černík, M.: Member of Inorganic Chemistry Committee, Czech Chemical Society, Prague. Memberof the Inorganic Chemistry Board of Examiners for Ph.D. study, Masaryk University, Brno.

Hála, J.: Associate member of the Commission V.8 (Solubility) of IUPAC. Member of the InorganicChemistry Board of Examiners for Ph.D. study, Masaryk University, Brno. Member of the Nuclear

Chemistry Board of Examiners for Ph.D. study, School of Nuclear Engineering, Technical University,Prague.

Novosad, J.: Member of Inorganic Chemistry Committee, Czech Chemical Society, Prague. Memberof the Inorganic Chemistry Board of Examiners for Ph.D. study, Masaryk University, Brno.

Pinkas, J.: Member of the American Chemical Society. Member of the Chemistry Board, Grant Agencyof the Czech Republic. Coordinator of the Socrates/Erasmus Program.

Příhoda, J.: Member of the Inorganic Chemistry Board of Examiners for Ph.D. study, Masaryk University,Brno. Member of the Inorganic Chemistry Board of Examiners for Ph.D. study, Charles University, Prague.

�ák, Z.: Member of the Inorganic Chemistry Board of Examiners for Ph.D. study, Masaryk University,Brno.

51

Department of Organic Chemistry


The fundamental part of the education as well as research in the field of Organic chemistry is concentratedat the Department of Organic Chemistry with its Division of Macromolecular Chemistry.

TEACHING ACTIVITIES

The Department is responsible for teaching organic chemistry, macromolecular chemistry and chemicaltechnology. These disciplines are taught to students seeking bachelor�s degree in chemistry (3 years Bc),a master�s degree (5 years Mgr) as well as to students involved in teaching career in chemistry. Educationis provided also for those studying biology and environmental science. The Department makesa substantial contribution to the education of all the specialists in organic, inorganic, physicaland analytical chemistry, and biochemistry.

Undergraduate studyThe primary focus of the Department is the education of specialists in organic and macromolecularchemistry. The usual length of study is five years and is completed with the student�s diploma thesis.The Master�s (Magister �Mgr.�) degree is conferred after successful completion of this program.The students are gaining knowledge and experience in all the theoretical and experimental chemistrydisciplines including: synthesis, isolation, identification, and structural studies on chemical compoundsusing all the modern methods of analysis, as well as knowledge in the application of computer assistedchemistry. Diploma thesis, its defense and the state examination complete the study.

The Department is responsible for the education of chemistry for the teachers at the secondary school andcollege levels. This study is usually organized in combination with other disciplines. The most frequentcombinations are chemistry-mathematics, chemistry-physics and chemistry-biology. The Department -organic chemistry and education in chemistry, teaches two basic subjects both at the Master�s level.The master�s degree is awarded after completion of the student�s diploma thesis in one of the chosensubject, its defense and the final state examination.

Graduate studyThe Department offers a program leading to the Ph.D. degree. The program usually takes three years.Within this program, the students, besides studying some new chemical disciplines, teachingundergraduate programs in laboratories and seminars, are active members of research groups havingaccess to all the research facilities available at the Department, including NMR, UV - VIS and IRspectrometer instruments, GC, GC/MS and HPLC chromatography, microwave and ultrasound reactors,X-ray analysis and advanced computer technology. Study is completed following the successful defenseof the doctoral thesis, and the final rigorous examination.

RESEARCH ORIENTATION

There are two basic orientations in research at the Department: Synthetic organic chemistry focusedon heterocyclic compounds, and computer assisted organic chemistry in research of the structureand dynamic of bio molecules.

Synthetic Organic ChemistryHeterocyclic organic chemistryNew methods of synthesis, cyclization reactions, reaction mechanisms, reactivity of the new heterocyclic

CHEMISTRY52

systems as well as their structure are studied. There are several research groups working in this area.One of the groups is concentrated on cyclization reactions leading to heterocyclic systems. Pericyclicreactions, their regio- and stereochemistry, especially 1,3- dipolar cycloadditions of ylides derivedfrom quaternary isoquinoline derivatives, are searched. The research effort includes a special sortof cycloadditions, so - called �criss-cross� cycloadditions and the very interesting transformationsof this way prepared heterocycles. Some of the reactions are carried out under microwave initiationand searched their influence upon the reaction. Besides, the center of interest are molecules of naturallyoccurring quaternary isoquinoline alkaloids in reactions with nucleophiles and their transformations arestudied. Also application of organometallics on preparation of new adamantane derivativesis upon investigation (M. Potáček, J. Dostál, M. Trávníček, J. Verner, R. Vícha, S. Man, J. Pospí�il).

The synthesis of substituted cyclic a-methylenlactones and their reactivity in vinylic nucleophilicsubstitution and 1,3-dipolar cycloaddition are the fields of interest of the second research group (J. Jonas,C. Mazal, J. Častulík, P. Mel�a).

Another group (P. Pazdera, J. �ibor, H. Divi�ová, L. Richter, R. Čmelík, D. Fajkusová, and M. W. Fathalla)is interested in synthesis, structure elucidation and reactivity studies on fused five, six, seven and eightmembered heterocycles containing nitrogen atom and/or the sixth group elements. Heterocyclic skeletonsare prepared by an application of aromatic or heterocyclic carboxylic and carbonic acid functionalderivatives and diaminomaleodinitrile, respectively. This research group is concentrated alsoon the preparation of new heterocyclic compounds containing chalcogene-chalcogene bond by oxidativeheterocyclization reactions.

A number of the synthesized compounds have been tested for their biological and pesticide activity,in addition to their application as photo-components and UV light stabilizers. The spectroscopy (FTIR,UV-VIS, NMR) and X-ray analysis methods are used for the identification and structural elucidation.In some cases an application of chemical ab initio calculations is provided in cooperationwith the Laboratory of Biomolecular Structure and Dynamics.

Organic PhotochemistryThe research activities of the group are concentrated in several areas. One is the study of photoinducedintramolecular energy and electron transfer in partially flexible bichromophores: how the characterof flexible tethers influences the transfer rate constants and mechanism of the transfer. The second areainvolves the study of various photochemical transformations, such as hydrogen abstractionor di-p-methane rearrangement, with a special interest in photochemical reactivity of organic compoundsin aqueous solutions as well as in the solid state. The group is also involved in developing a completelynew photochemical field � microwave photochemistry. (P. Klán)

NMR SpectroscopyNMR spectroscopy of organic and bioorganic molecules is the field of interest of the NMR research group(R.Marek, O.Humpa). The research is focused on the study of alkaloids and other compounds isolatedrom the plants. These problems are solved in collaboration with the Faculty of Medicine (MU)and University of Antwerp, Belgium. Of course, other types of organic molecules that are the synthetictargets of the other groups are studied, too.

Computer assisted organic chemistry and molecular modelingThe research effort of the computer assisted organic chemistry group (M. Kratochvíl, J. Koča) is concen-trated in three areas. The first is computer assisted organic synthesis using both topological and quantumchemistry methodology. Current attention is paid to reaction paths and transition states elucidation. Thesecond field involves conformational studies on flexible molecules of a biological interest (pheromones,peptides, carbohydrates, nucleic acids). The third direction is focused on computer study of interactionsand reactions of large biological polymers, especially proteins, with small substrates. This group has madean important contribution to information technology applications in chemistry.

53DEPARTMENT OF ORGANIC CHEMISTRY

Macromolecular chemistryAnother integral part of the Department of Organic Chemistry is the Division of MacromolecularChemistry (J. Sedlář, J. Petrůj, M. Potáček and Z. Salajka, L. Pospí�il). It seems to be a significant bridgefor collaboration with Polymer Institute of Brno and Faculty of Chemistry of the Technical Universityof Brno. The scientific interest of the Division is focused on olefin polymerization, polymer stabilitystudies and development of photostabilizers and composite materials.

DEPARTMENT STAFF

Head:Milan Potáček (Prof., RNDr., CSc.)Professors:Jaroslav Jonas (RNDr., CSc.)Jaroslav Koča (RNDr., D.Sc.) � sabbatical leave till June 2000Milan Kratochvíl (Ing., CSc.) � professor emeritusAssociate Professors:Pavel Pazdera (RNDr., CSc.)Jaroslav Petrůj (RNDr., CSc.)Assistant Professors:Petr Beňovský (RNDr., Ph.D.) - since August 2000Slávka Janků (RNDr., Dr.)Petr Klán (RNDr., Ph.D.)Ctibor Mazal (RNDr., CSc.)Radek Marek (RNDr., Ph.D.)Jiří Sedlář (Ing., CSc) - part timeJiří �ibor (Mgr., Ph.D.) � till September 2000Richard Čmelík (Mgr.) � part timeJiří Verner (Ing.) - part timePetr Kulhánek (Mgr.) - part time from FebruaryStanislav Man (Mgr.) - part time from FebruaryMartin Trávníček (RNDr., Mgr.) � part timeRobert Vícha (Mgr) - part time from FebruaryMiroslav Zabadal (Mgr.) -part time from MarchTeaching Assistant:Jitka Wolfová (Ing.)Research Assistants:Otakar Humpa (RNDr.)Radovan Kare� (Mgr.)Hana Navrátilová (RNDr.) Technicians:Jiří Mikulá�ekJana Osičková � till JuneMarek PodělPetr Gajdo�ík - till AprilČeslav Ulrich - since AprilLuká� Malý - since AprilSecretary:Milena Urbánková

CHEMISTRY54

Librarian:Jana Foltýnová � since JanuaryAdjunct Lecturers:Vladimír Kysilka (RNDr., CSc.) � Pliva - Lachema, a.s., BrnoJiří Matou�ek (Prof., Ing., D.Sc.) Chemical Faculty, Technical University, BrnoKarel Picka (RNDr.) Chemical Faculty, Technical University, BrnoJiří Pichler (Ing., CSc.)Antonín Sikora (Ing., CSc.) � Institute of Macromolecular Chemistry, Academy of Sciences,Czech RepublicTomá� Veselý (Ing., CSc.) � Chemical Faculty, Technical University, BrnoPh.D. Students:Full timeMichal Čajan (Mgr.)Jakub Častulík (Mgr.)Richard Čmelík (Mgr.)Dagmar Fajkusová (Mgr.)Sofiane Kettou (Mgr.)Petr Kulhánek (Mgr.)Stanislav Man (Mgr.)Pavla Petrová - Sitková (Mgr.)Martin Prokop (Mgr.)Luká� Trantírek (Mgr.)Martin Trávníček (Mgr.)Jiří Verner (Ing.)Robert Vícha (Mgr)Mohamed Waleed Fathalla (M.Sc.)Miroslav Zabadal (Mgr.)Part timeHana Divi�ová (Mgr.)Hana Navrátilová (RNDr.)Luká� Richter (Mgr.)Michal Kovář (Ing.)


Diploma thesesFajkusová, D.: Synthesis of 1,2,4-dithiazinane. (Supervisor: P. Pazdera).

Chrápavá, �.: Oncopterine and ways leading to its preparation. (Supervisor: M. Potáček).

Muzikantová, V.: Synthesis and Reactivity Study of 4H-benzo[1,2,4]dithiazinane. (Supervisor: P. Pazdera).

�karka, O.: Substituted bicyclo[1.1.1]pentanes. (Supervisor: C. Mazal).

Theses for RNDr.Čajan, M., Mgr.: Theoretical Study of Aromatic Amides Properties. Stability of their Complexeswith Bromide Anion. (Supervisor: J. Koča.)

Trávníček, M. Mgr.: Azomethine Ylides Stabilized by Carbamoyl Group in 1,3-dipolar cycloadditions.(Supervisor: M. Potáček.)

Trantírek, L., Mgr.: Conformation analysis of d(CCCCGGGG)2 molecule. (Supervisor: J. Koča.)


Ph.D. thesesČastulík, J., Mgr.: Studies in the Field of Simple a� Methylene-g -lactones. (Supervisor: J. Jonas).Divi�ová, H., Mgr.: N-(2-Cyanophenyl)chloromethaneimidoyl chloride and Synthesis of Fused Quinazolines.(Supervisor: P. Pazdera).

HabilitationDostál J. RNDr., CSc.: Transformations with Nucleophilic Attack to Iminium Systemsof Benzophenanthridinium and Protoberberine Alkaloids.

Honorary Dr.Alfred Bader, Dr., director emeritus of Sigma - Aldrich Corporation, USA


Textbooks:POTÁČEK, M., MAZAL, C., JANKŮ: Solved Problems in Organic Chemistry, (Ře�ené příklady z organickéchemie), Masaryk University, Brno, (2000) (in Czech)

Scientific papers:International journals and full-paper proceedings:POTÁČEK, M.: Fused Five-membered Heterocyclic Systems via Criss-Cross Cycloaddition. Proceedings- XXIVth Conference of Organic Chemists on Advances in Organic Chemistry, p.31 - 35, June 28 - 30, 2000,Pie�ťany, Slovak Republic.

POTÁČEK, M., VÍCHA, R., MACOUN, P., and KYSILKA, V.: Chemical Transformations on AdamantaneSkeleton Leading to Biologically Active Compounds. Proceedings - XXIVth Conference of OrganicChemists on Advances in Organic Chemistry, p.211 - 212, June 28 - 30, 2000, Pie�ťany, Slovak Republic.

POTÁČEK, M., TRÁVNÍČEK, M., POSPÍ�IL, J.: Regio- and Stereoselectivity of PhenanthridiniumFamily Azomethine Ylides in 1,3-Dipolar Cycloadditions. 8th Blue Danube Symposium on HeterocyclicChemistry, Abstract of Papers. p. 125., September 24 - 27, 2000, Bled, Slovenia.

POTÁČEK, M., TRÁVNÍČEK, M.: Microwave Application in 1,3-Dipolar Cycloadditions and TheirInfluence upon Formation of either 1,3-Oxazolidines or Pyrrolidines. Proceedings - InternationalConference on Microwave Chemistry, p. 91 - 94, September 4 - 7, 2000, Antibes - Juan-le-Pins, France.

POTÁČEK, M.: Criss-cross Cycloaddition Reaction as a Special Case of 1,3-Dipolar CycloadditionReaction - Source of New Fused Heterocycles. In Zbornik Referatov s Posvetovanja. 1. vyd. Maribor:Fakulteto za kemijo in kemijsko tehnologijo, Ljubljana, 2000., s. 19-25. Slovenski kemijski dnevni 2000,September 28 -29, 2000, Slovenia.

�IBOR, J., �ŮREK, D., HUMPA, O., PAZDERA, P.: Acid-Base Initiated Cyclization and RetrocyclizationReactions of Ethyl 2-(3-Acylseleno-ureido) benzoates, thiophene-3-carboxylates and the Corresponding2-(3-Acylisoselenoureido) Derivatives. Molecules 2000, vol. 5, no. 1, p. 37-60.

PAZDERA, P., DIVI�OVÁ, H., HAVLI�OVÁ, H., BOREK, P.: Synthesisof N-(2-Cyanophenyl)chloromethanimidoyl chloride. Molecules 2000, vol. 5, no. 1, p. 189-194.

�IBOR, J., PAZDERA, P.: Thermal Behaviour of Esters and Nitriles of 2-(3-Acylselenoureido)benzoicand 2-(3-Acylselenoureido)thiophene-3-carboxylic Acids. Chem. Papers 2000, vol. 54, no. 1, p. 28 -35.

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KUTSCHY, P., SUCHÝ, M., DZURILLA, M., PAZDERA, P., TAKASUGI, M., and KOVÁČIK, V.:Spirocyclization of Isatin with Chiral 2-Aminothiols: Diastereoselective Synthesis of (-)- and (+)-4�-Methoxycarbonylspiro[3H-indole-3,2�-thiazolidine]-2(1H)-one. Collect. Czech. Chem. Commun.2000,

vol. 65, no. 3, p. 425-433.

PETROVÁ, P., KOČA, J., IMBERTY, A.: Effect of Cation Concentration on Molecular DynamicsSimulations of UDP-glucose. Mol. Simul. 2000, vol. 24, p. 325-340.

KOČA, J., LUDIN, M., PÉREZ, A., IMBERTY, A.: Single-Coordinate-Driving Method in MolecularDocking. J. Mol. Graphics and Modeling. 2000, vol. 18, 108-118.

PICARD, C., GRŮZA, J., DEROUET, C., RENARD, C., MAZEAU, K., KOČA, J., IMBERTY, A. and HERVE DU PENHOAT, C.: A conformational study of the xyloglucan oligomer, XXXG, by NMRspectroscopy and molecular modeling. Biopolymers. 2000, vol. 54, p. 11-26.

FATHALLA, W., and PAZDERA, P.: The Regioselectivity of an Electrophilic Attack on the Thioxo-1,2,4,5-tetrahydro[1,2,4]triazolo[4,3-a]quinazolin-5-one; Part 1.:Reaction on Sulfur Atom, XXIVth Conferenceof Organic Chemists on Advances in Organic Chemistry, Proceedings p. 102-103, Pie�ťany, Slovakia 2000.

FATHALLA, W., and PAZDERA, P.: The Regioselectivity of an Electrophilic Attack on the Thioxo-1,2,4,5-tetrahydro[1,2,4]triazolo[4,3-a]quinazolin-5-one; Part 2.:Reaction on Nitrogen Atom and MiscellaneousReactions, XXIVth Conference of Organic Chemists on Advances in Organic Chemistry, Proceedingsp. 104-105, Pie�ťany, Slovakia 2000.

FATHALLA, W., and PAZDERA, P.: N-1-(2-Cyanophenyl)-1-benzenecarboximidoyl Chloridein the Synthesis of 3,1,5-Benzodiazocine and its Derivatives, XXIVth Conference of Organic Chemistson Advances in Organic Chemistry, Proceedings p. 106-107, Pie�ťany, Slovakia 2000.

FATHALLA, W., MAREK, J., and PAZDERA, P.: One Pot Synthesis of Quinazolin-4-yl-and Quinazolin-4-ylidenethioureas by Application of N2-1-(2-Cyanophenyl)-N1-thioxomethylidenebenzene-1-carboximidamide, 8thBlue Danube Symposium on Heterocyclic Chemistry, Abstract of Papers p.74, Bled,Slovenia 2000.

FATHALLA, W., MAREK, J., and PAZDERA, P.: Synthesis of 4-Amino-3-cyano-2-dialkylaminoquinolines,8thBlue Danube Symposium on Heterocyclic Chemistry, Abstract of Papers p.75, Bled, Slovenia 2000.

VANĚK, P., KLÁN, P.: An Efficient One-Pot Conversion of Alkyl Bromides into Imines via the StaudingerReaction Synth. Commun. 2000, vol. 30, no. 8, p. 1503-1507.

KLÁN, P., JANO�EK, J., KŘÍ�, Z.: Photochemistry of Valerophenone in Solid Solutions J. Photochem.Photobiol. A: Chemistry 2000, vol. 134, no. 1-2, p. 37-44.

KLÁN, P., ZABADAL, M., HEGER, D.: 2,5-Dimethylphenacyl as a New Photoreleasable Protecting Groupfor Carboxylic Acids Org. Lett. 2000, vol. 2, no. 11, p. 1569-1571.

LITERÁK, J., KLÁN, P.: The Electrodeless Discharge Lamp: A Prospective Tool for Photochemistry -Part 2: Scope and Limitation J. Photochem. Photobiol. A: Chemistry 2000, vol. 137, no. 1, p. 29-35.

HOLOUBEK, I., KLÁN, P., ANSORGOVÁ, A., DEL FAVERO, D.: Photochemistry of PBT Compoundsin Ice: A New Potential Source of Ice Contamination? Organohalogen Compounds 2000, vol. 46,p. 228-231.

KLÁN, P., ANSORGOVÁ, A., DEL FAVERO, D., HOLOUBEK, I.: Photochemistry of Chlorobenzenein Ice Tetrahedron Lett. 2000, vol. 41, no. 40, p. 7785-7789.


DIVI�OVÁ, H., HAVLI�OVÁ, H., BOREK, P., and PAZDERA, P.: One-pot Syntheses of Fused Quinazolinesby Reaction of N-(2-Cyanophenyl)chloromethanimidoyl Chloride. I. A New Synthesis of 1,3-Oxazolo-and 1,3-Oxazino[2,3-b]quinazolines. Molecules 2000, vol. 5, no. 5, p. 1166-1174.

ČASTULÍK, J., JONAS, J., MAZAL, C.: Stereoselective 1,3-dipolar Cycloaddition of a Nitrile YlidePhotochemically Generated from 2,3-Diphenyl-2H-azirine to Substituted Methylene Lactones. Collect.Czech. Chem. Commun. 2000, vol. 65, 708-716.

ČASTULÍK, J., MAZAL, C.: Stereoselective Synthesis of a-Alkylidene and Substituted Alkylidene-g-lactones. Tetrahedron Lett. 2000, vol. 41, 2741-2744.

FATHALLA, W., ČAJAN, M., and PAZDERA, P.: The Regioselectivity of an Electrophilic Attackon the Thioxo-1,2,4,5-tetrahydro[1,2,4]triazolo[4,3-a]quinazolin-5-one; Part 2.:Reaction on Nitrogen Atom.Molecules 2000, vol. 5, no. 6, p. 1210-1223.

MAREK, R., TOU�EK, J., DOMMISSE, R.: 1H-, 13C-, 15N-NMR and Quantum-Chemical Studyof the Quaternary Benzo[c]phenanthridine Alkaloids and Their Bases. ANZMAG 2000 NMR Conference,p. 92, P-31, February 13-17, 2000, Mt Buller, Australia.

KOLEHMAINEN, E., GAWINECKI, R., OSMIALOWSKI, B., KAUPPINEN, R., MAREK, R., HOCKOVÁ,D., KOVÁCS, L.: 15N NMR Studies of Nitrogen Heterocycles: Examples on Tautomerismand Regioisomerism. 22nd Finnish NMR Symposium, P-5, May 24-26, 2000, Turku, Finland.

TOU�EK, J., MAREK, R., DOSTÁL, J., DOMMISSE, R., �ÁK, Z., SKLENÁŘ, V.: Calculation of Chemi-cal Shifts ans Conformational Analysis of Sanguinarine Free Base. 22nd Finnish NMR Symposium, P-2,May 24-26, 2000, Turku, Finland.

KOLEHMAINEN, E., GAWINECKI, R., OSMIALOWSKI, B., KAUPPINEN, R., MAREK, R., HOCKOVÁ,D., KOVÁCS, L.: 15N NMR Studies on Tautomerism and Regioisomerism of Nitrogen Heterocycles.15th EENC, P-228, June 12-17, 2000, Leipzig, Germany.

KLÁN, P., DEL FAVERO, D., ANSORGOVÁ, A., HOLOUBEK, I. �Ice Photochemistry of Chlorobenzenes�Transport and Chemical Transformations in the Troposphere, Eurotrac-2, MEP-5, March 27-31, 2000,Garmisch-Partenkirchen, Germany.

HÁJEK, M., CÍRKVA, V., KLÁN, P. �Microwave Photoreactor for Photochemical Synthesis� In Bookof Abstracts: XVIII IUPAC Symposium on Photochemistry, 117C, July 22-27, 2000, Dresden, Germany.

HLAVÁČ J., SLOUKA J., HUMPA O. �Study of some reactions of 5-nitroisatine accompaniedwith nucleophilic substitution of aminogroup�

8th Blue Danube Symposium on Heterocyclic Chemistry, Abstract of Papers. p. 82, September 24 - 27,2000, Bled, Slovenia.

HOLOUBEK, I., KLÁN, P., ANSORGOVÁ, A., DEL FAVERO, D. �Photochemistry of PBT Compoundsin Ice: A New Potential Source of Ice Contamination?� In Dioxin 2000, The 20th International Symposiumon Halogenated Environmental Organic Pollutants and Persistent Organic Pollutants (POPs), p.


Ministry of EducationVS 96095Koča, J. - 1996-2000: Laboratory of Biomolecular Structure and Dynamics.

CHEMISTRY58

LN00A016Koča, J. � 2000-2004: Biomolecular centre

Grant Agency of the Czech Republic201/98/KO41Koča, J. - 1998-2003: HCI LAB - Laboratory of Man-Machine Interactions.

Grant Agency of the Ministry of EducationFRV� 929 / 2000Klán P., Literák, J.: New aspects of di-p-methane rearrangement.

FRV� 971 / 2000Mazal C., �karka O.: Substituted bicyclo[1.1.1]pentanes.

COST D 10.20.Potáček, M.: Microwave Activation in Organic Transformations.

Grant Agency of the Ministry of Industry and TradeMPO ČR PZ � Ch / 25 / 2000Potáček, M.: New Way of Pharmaceutical Intermediates Preparation Based on Adamantane Derivatives.

Other grant agenciesKlán, P.: The Foundation for a Civil Society award (through the generosity of Alfred and Isabel Bader).


Potáček, M.: Member of the Scientific Committee - 8th Blue Danube Symposium on HeterocyclicChemistry, September 24 � 27, 2000. Bled, Slovenia.

Potáček, M.: Member of the Scientific Committee - XXIVth Conference of Organic Chemist(with international participation), June 28. � 30, 2000, Pie�ťany, Slovak Republic.

Marek, R.: Webmaster � 15th NMR Valtice, Meeting of Central European NMR Discussion Groups,April 26. � 28, 2000, Valtice.


Working stays2000 / 5 months - Pacific Nortwest National Laboratory, Richland, WA, USA (J. Koča)

2000 / 1 week - University of Jyväskylä, Survontie 9, FIN � 40351 Jyväskylä, FINSKO (R. Marek)

Invited LecturesPotáček, M.: Fused Five-Membered Heterocyclic Systems via Criss-Cross Cycloaddition.XXIVth Conference of Organic Chemists on Advances in Organic Chemistry, June 28 - 30, 2000, Pie�ťany,Slovak Republic.


Potáček, M.: Problems Associated with the Successful and Unsuccessful Applications of Microwaves.COST Chemistry D-10 - Microwave Activation in Organic Transformations, Workshop, September 8,2000, Antibes - Juan-le-Pins, France.

Potáček, M.: Criss-cross Cycloaddition Reaction as a Special Case of 1,3-Dipolar Cycloaddition Reaction- Source of New Fused Heterocycles. Meeting of Slovenian Chemical Society (Slovenski kemijski dnevni2000), September 28 -29, 2000, Slovenia.

Marek, R.: Structural Analysis of Isoquinoline Alkaloids and Other Nitrogen Heterocycles by NMRSpectroscopy. University of Jyväskylä, Jyväskylä, Finsko, 23.5.2000.

Marek, R.: Structural Analysis of Isoquinoline Alkaloids by NMR Spectroscopy. 22nd Finnish NMRSymposium, L-8, Turku, Finsko, 24.-26.5, 2000.


Foreign visitorsDr. André Loupy, Université Paris � Sud, Institut de Chemie Moleculaire d�Orsay, Laboratoiredes Reactions sur Supports, France. Lectures: Cation and Salt Effects in Anionic Reactions; Solvent FreeOrganic Syntheses; Solvent�Free Microwave Assisted Organic Synthesis.

Prof. Dr. Marijan Kočevar, Faculty of Chemistry and Chemical Technology, University of Ljubljana,Slovenia. Lecture: Synthesis of Heterocyclic Compounds from Amino Acid Building Blocks.

CooperationProf. Dr. Albrecht Mannschreck, Institut für Organische Chemie, Universität Regensburg, Germany,Enantiomeric separations. (M. Potáček).

Prof. Dr. Roger Dommisse, Department of Chemistry, University of Anwerp, Belgium, Applied NMRSpectroscopy (R. Marek).

Dr. André Loupy, Université Paris � Sud, Institut de Chemie Moleculaire d�Orsay, Laboratoire des Reactionssur Supports, France. Microwave Assisted Organic Synthesis (M. Potáček; P. Klán).

Dr. Lajos Kovács, University of Szeged, Hungary, N7/N9 � Guanine Derivatives (R. Marek).

Prof. Dr. Wolf-Diethard Pfeiffer, Institut für Chemie, Universität Greifswald, Germany, Synthesisof 1,2,4-Triazolo[1,5-c]quanazolines (P. Pazdera).

Prof. Dr. Peter Kutschy, Prof. Dr. Milan Dzurilla, Department of Chemistry, P. J. �afárik University,Ko�ice, Slovak Republic, Synthesis of brassinin analogues (P. Pazdera).

Prof. Josef Michl, University of Colorado, Boulder, CO, U.S.A., Synthesis of bicyclo[1.1.1]pentanederivatives (C. Mazal).

Prof. Jakob Wirz, Institut für Physikalische Chemie, Switzerland: Laser flash photolysis of phenacylchromophores (P. Klán).

Dr. Anne Imberty, Dr. Serge Perez, CERMAV Grenoble, France: Computer modeling of carbohydratesand their complexes (J. Koča)

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Mgr. Stanislav Man � Université Paris � Sud, Institut de Chemie Moleculaire d�Orsay, Laboratoiredes Reactions sur Supports, France � 3 months.

Ing. Jiří Verner - Université Paris � Sud, Institut de Chemie Moleculaire d�Orsay, Laboratoire des Reactionssur Supports, France � 3 months.

�árka Chrápavá - Universität Regensburg, Institut für Chemie und Pharmazie, Germany - 4 months.

Petr Mel�a - University of Innsbruck, Austria - 3 months.

STUDENT AWARD

Mgr. Jakub Častulík � �Price for Pharmacy� Aventis, French Ambassy and J.M. Lehn � Nobel Price winner


Potáček M.: Chairman: Chemical Section Scientific Board and Organic Chemistry Scientific Boardat Masaryk University, Member of Organic Chemistry Scientific Board at Charles University of Prague,Prague Institute of Technology and Palacky University of Olomouc, Member of the State ExaminationCommittee at Prague Institute of Technology, Palacky University Olomouc, University of Pardubiceand Technical University of Brno, Faculty of Chemistry, member of The Czech Chemical Society, Fellowof The Royal Chemical Society of London, member of the European Chemical Society.

Pazdera P.: Preparation of The Olympiad for Czech High School students (organic part).

Koča J.: Member of Scientific Board, Faculty of Informatics, Masaryk University; Chairman of BrnoBranch, Czech Chemical Society; member of American Chemical Society

Cooperation with IndustrySyntheses of the chosen side products formed during the preparation of pharmaca. Pliva - Lachema, Brno(M. Potáček, P. Pazdera).

Formation of Amlodipine Benzenesulfonate from Tritylamlodipine in Different Alcohols. KineticExperiments. LEK, Ljubljana (Potáček, M., Navrátilová, H., Pospí�il, J.)

61

Department of Theoreticaland Physical Chemistry


The Department of Theoretical and Physical Chemistry at the Faculty of Science continued to contributesubstantially to the education of future chemists in the field of physical chemistry (about 60 studentsper year), future teachers of chemistry (about 30 students per year), future biologists and ecologists(about 60 students per year) as well as to research activity in the fields of theoretical and physicalchemistry.

These efforts involved fundamental lectures on physical chemistry, quantum chemistry, chemicalconstitution and specialized courses in electrochemistry, chemical kinetics, quantum chemistry,spectroscopy (NMR, EPR, MS), phase equilibria, statistical thermodynamics and irreversible processesincluding extensive laboratory courses at undergraduate and postgraduate levels. The research activityof the department concerned the study of the chemical and electrochemical reactivity of chemicalsubstances and the relation to their structure through the use of different experimental and theoreticalmethods of physical chemistry. Reactions provided by electron transfer have been studied by meansof electrochemical methods. New method of electrochemical signal processing and electrochemicalmethods with simultaneous membrane introduction mass spectrometry and with simultaneous electronparamagnetic resonance have been designed. Phase equilibrium studies in metallic systems have beenperformed in collaboration with the Institute of Physics of Materials, Academy of Sciences of the CzechRepublic, electrochemistry of nucleic acids and proteins are performed in collaboration with the Instituteof Biophysics, Academy of Sciences of the Czech Republic. The spatial structure of biologicalmacromolecules and biomacromolecular dynamics is studied by means of high field NMR in solutions.In addition this department studies other physico-chemical properties of molecules (surface tension,viscosity, conductivity, etc.) in relation to their molecular structure using computer simulationsand molecular modeling.


Head:Jan Vře�ťál (Prof., RNDr., D.Sc.)Professors:Miroslav Holík (RNDr., CSc.), established November 2000Vladimír Sklenář (RNDr., D.Sc.)Associate Professors:Pavel Janderka (RNDr., CSc.)Pavel Kubáček (RNDr., CSc.)Marie Studničková (RNDr., CSc.)Libu�e Trnková (RNDr., CSc.), established October 2000Assistant Professors:Pavel Bro� (RNDr., Ph.D.)

CHEMISTRY62

Jiří Sopou�ek (RNDr., CSc.)Jaromír Tou�ek (Mgr., Dr.)Technicians:Franti�ek MacourekDana TesařováSecretary:Marta HolíkováAdjunct Lecturers:Michal Roth (Assoc. Prof., RNDr., CSc.), Inst. Anal. Chem. Acad. Sci. CR BrnoPh.D. Students:Full timeMartina Coufalová(Mgr.)Eva Drbálková (Mgr.)Jana Houserová (Mgr.)Libor Kapička (Mgr.)Jan Kmuníček (Mgr.)Markéta Munzarová (Mgr.)Petr Padrta (Mgr.)Radim Picha (Mgr.)Vladimír Proks (Mgr.)Richard �tefl (Mgr.)Radka Vařeková (Mgr.)Martin Zeman (Mgr.)Part timeJiří Czernek (Mgr.)Jan Juřík (Mgr.)Petr Kovařík (Mgr.)Luká� Králík (Ing.)Věra Rothová (RNDr.)Oldřich �ivný (Mgr.)


Diploma theses:Picha, R.: Study of nitrogen and carbon behaviour in Ti-V system and thermodynamic description of phaseequilibria (supervisor: P. Bro�) (in Czech).

Ph.D.theses:Czernek, J.: Ab initio calculations of NMR parameters. (supervisor: V. Sklenář) (in Czech).

Habillitation:Trnková, L.: Application of Modern Electrochemical Methods in Biophysical Chemistry.

Professor Habilitation:Holík, M.: Correlation Analysis in Chemistry (Faculty of Science, MU Brno).

63DEPARTMENT OF THEORETICAL AND PHYSICAL CHEMISTRY


Textbooks:HOLÍK M., HOLÝ P., LUDWIG M., NEVĚČNÁ T.: Glossary of Terms Used in Physical OrganicChemistry (translation to Czech). Brno, Masaryk University, 2000, 220 p. ISBN 80-210-2288-4.

VŘE�ŤÁL, J., ed.: Mass spectrometry. (in Czech), 2.ed., Brno, Masaryk University, 2000, 114 p.,ISBN 80-210-2283-3.

Scientific papers:International journals and full-paper proceedings:BRO�, P., DRBÁLKOVÁ, E., JANDERKA, P., SITKO, P.,VŘE�ŤÁL, J. Coupling of MembraneIntroduction with Mass Spectrometer (MIMS)(in Czech). Chem. Listy, 2000, vol. 94, no. 2, p. 123-128.

CZERNEK, J., SKLENÁŘ, V. Ab initio Calculations of chemical shifts in biomolecules. Chem. Listy,2000, vol. 94, no. 2, p. 90-96.

CZERNEK, J., FIALA, R., SKLENÁŘ, V. Hydrogen Bonding Effects on the N-15 and H-1 ShieldingTensors in Nucleic Acid Base Pairs. Journal of Magnetic Resonance, 2000, vol. 145, no. 1, p. 142-287.

CZERNEK, J., LANG, J., SKLENÁŘ, V. Ab Initio Calculations of Spin - Spin Coupling Constantsin Anhydrodeoxythymidines. Journal of Physical Chemistry A, 2000, vol. 104, no. 12, p. 2788-2792.

DAMBORSKÝ, J., DAMBORSKÁ, M., �TÍPEK, S., JESENSKÁ, AN., TRANTÍREK, L., SKLENÁŘ, V.Effect of the carbon source on assessment of degrading bacteria with the spread-plating technique duringin situ bioremediation. Folia Microbiologica, 2000, vol. 45, no. 1, p. 35-40.

FIALA, R., CZERNEK, J., SKLENÁŘ, V. Transverse relaxation optimized triple-resonanceNMR experiments for nucleic acids. Journal of Biomolecular NMR,, 2000, vol. 16, no. 4, p. 291-302.

JANDERKA, P., Molecular Modeling and Theoretical Chemistry on PC(in Czech). Chem. Listy, 2000,vol. 94, no. 1, p. 28-38.

MALKINA, O. L., VAARA, J., SCHIMMELPFENNIG, B., MUNZAROVÁ,M., MALKIN, V. G., KAUPP,M. Density Functional Calculations of Electronic g-Tensors Using Spin-Orbit Pseudopotentialsand Mean-Field All-Electron Spin-Orbit Operators. J. Am. Chem. Soc., 2000, vol. 122, no. 38,p. 9206-9218.

MAREK, R., TOU�EK, J., BRUS, J., KOVÁCS, L., HOCKOVÁ, D. 15N NMR Spectroscopy of PurineDerivatives. Chem. Listy, 2000, vol. 94, no. 11, p. 1057.

MUNZAROVÁ, M., KUBÁČEK, P., KAUPP, M. Mechanisms of EPR Hyperfine Coupling in Transition -Metal Complexes. J. Am. Chem. Soc., 2000, vol. 122, no. 48, p. 11900-11913.

SOPOU�EK, J.,VŘE�ŤÁL, J.,BRO�, P., SVOBODA, M. Experimental and Predicted Phase Equilibria inFe-Cr-Mn-Ni-N Alloys. Z. Metallkd., 2000, vol. 91, no. 7, p. 607-612.

TOU�EK, J., MAREK, R., DOSTÁL, J., SLAVÍK, J., DOMMISSE, R., SKLENÁŘ, V.Norsanguinarine-Quantum Chemical Calculations of the Chemical Shifts. Chem. listy, 2000, vol. 94,no. 11, p. 1067.

CHEMISTRY64

TRANTÍREK, L., �TEFL, R.,VORLÍČKOVÁ, M., KOČA, J., SKLENÁŘ, V., KYPR, J. An A-type DoubleHelix of DNA Having B-typePuckering of the Deoxyribose Rings. J. Mol. Biol., 2000, vol. 297, no. 4, p. 907-922.

TRANTÍREK, L., URBÁ�EK, M., �TEFL, R., FEIGON, J., SKLENÁŘ, V. A Method for DirectDetermination of Helical Parameters in Nucleic Acids Using Residual Dipolar Couplings. J. Am. Chem.Soc., 2000, vol. 122, no. 42, p. 10454-10455.

TRÁVNÍČEK, Z., MALOŇ, M., BILER, M., HAJDÚCH, M., BRO�, P., DOLE�AL, K., HOLUB, J.,KRY�TOF, V., STRNAD, M. Synthesis, characterization and biological activity of two nickel(II)complexes with 6-(2-chlorobenzylamino)purine. Transition Met. Chem.,2000, vol. 25, p. 265-269.

TRNKOVÁ, L., KIZEK, R., DRAČKA, O. Application of Elimination Methods in Electrochemical Studyof DNA. J. Biomol. Struct. Dynam., 2000, vol. 17, no. 6, p. 1169-1170.

TRNKOVÁ, L., KIZEK, R., DRAČKA, O. Application of Elimination Voltammetry to AdsorptiveStripping of DNA. Electroanalysis, 2000, vol. 12, p. 905-911.

Other original publications:KUČERA, J., BRO�, P., ADAMASZEK, K. Decarburization and Hardness Changes in Carbon Steels Causedby High-Temperature Surface Oxidation in Ambient Air. Acta Techn., 2000, vol. 45, no. 1, p. 45-64.

Abstracts of conference contributions:BRO�, P., FETSCH, D.: Mass Spectrometry of Humic Acids (poster). Proceedings of the 18th InformalMeeeting on Mass Spectrometry. Praha, Czech Rep., 2000., p. 92.

BRO� P., BUR�ÍK J., HAVRÁNKOVÁ J., SVOBODA M., KROUPA A.: Experimental study of the gg andgg� equilibrium in Ni-Al-Cr-W system (poster). Proceedings of the 29th Conference Calphad 2000, Boston,Cambridge, Massachusets, USA, 2000, p. 51.

BRO� P., BUR�ÍK J., SVOBODA M., KROUPA A.: Theoretical and experimental study of the gg and gg�equilibrium in Ni-based superalloys. Proceedings of the 8th International Symposium on Physicsof Materials, Praha, Czech Rep., 2000.

DRBÁLKOVÁ, E., JANDERKA, P., CHALOUPKOVÁ, R.: Detection of Volatile and SemivolatileIntermediates and Products of Electrochemical Processes by Means of Mass Spectrometry.(poster):Proceedings of the 18th Informal Meeting on Mass Spectrometry. Praha,Czech Rep., 2000, p. 87.

DRBÁLKOVÁ, E., LOEFFLER, T.,JANDERKA, P.: Investigation of Electrochemical Hydrogenationof Aromatic Hydrocarbons by Means of Differential Electrochemical Mass Spectrometry (DEMS) (poster,in Czech). Proceedings of 2nd Workshop of Physical Chemists and Electrochemists. Brno, MasarykUniversity Brno, Czech Rep., 2000. p. 5.

FALTÝSKOVÁ, E., NÁLEZKOVÁ, M., KIZEK, R., TRNKOVÁ, L.: Electrochemical Study of DNA onSolid Electrodes. Biochemistry and Molecular Biology on the Threshold of a New Century., Brno, MU,Brno, Czech Rep., 2000., p. 48-49.

FRIÁK, M., �OB, M., HOUSEROVÁ, J., VŘE�ŤÁL, J.: Modelling the Sigma-Phase Basedon First-Principles Calculations Results. CALPHAD XXIX, Boston, USA, 18-23. 6.2000.


HAVRÁNKOVÁ, J., BUR�ÍK, J., BRO�, P., SVOBODA, M.: Theoretical Prediction of Phase Equilibria inNi-Al-Cr-Mo System (poster). Proceedings of the 29th Conference Calphad 2000, Boston, Massachusets,USA, 2000, p. 65.

HOLÍK, M.: Frequent Errors Made in Dynamic NMR Spectroscopy. 15th NMR Valtice, Meetingof the Central European NMR Discussion Groups. Valtice, Czech Rep. 26.-28.4.2000, p. 15.

HOLÍK, M.: Low-Resolution NMR in Quantitative Analysis (plenary lecture), p.72. 22th Discussion Meet-ing of the Fachgruppe Magnetische Resonanzspektroskopie GDCH. Regensburg, Germany, 27.- 30.9.2000..HOLUB, P., KUBÁČEK, P.: Bonding in hexafluorocyklotriphosphazene. Proceedings of 2nd Workshopof Physical Chemists and Electrochemists. Brno, Masaryk University Brno, Czech Rep., 2000., p. 13-14.

HOUSEROVÁ, J., VŘE�ŤÁL, J., FRIÁK, M., �OB, M.: Calculations of phase equilibria with sigma-phasein transition metals Cr-based systems, using ab initio approach. (in Czech). 2. Workshop of Physical Chemistsand Electrochemists. Brno, Masaryk University Brno, Czech Rep., 10.2.2000.

HOUSEROVÁ, J., VŘE�ŤÁL, J., FRIÁK, M., �OB, M., LUŇÁČEK, J.: Determination of energeticsof sigma-phase formation in some Cr-and V-based systems by ab initio calculations . Workshopof WG1 COST Action P3. Herakleion, Greece, 5.5.2000.

JANDERKA, P.: Use of Direct Input Mass Spectrometer in Electrochemistry (lecture, in Czech).Proceedings of 2nd Workshop of Physical Chemists and Electrochemists. Brno, Masaryk Univerzity Brno,Czech Rep., 2000. p. 17.

KAUPP, M., VAARA, J., MUNZAROVÁ, M., MALKINA, O.L., MALKIN, V. G.:Density functionalcalculations of NMR and EPR parameters for heavy-element compounds. Book of Abstracts, 219th ACSNational Meeting. Washington, D.C., 2000., p. COMP-014-0.

KAPIČKA, L.: Electronic structure of tetrafluorocyclodiphosphazene. Proceedings of 2nd Workshopof Physical Chemists and Electrochemists. Brno, Masaryk. University Brno, Czech. Rep., 2000., p. 19.

KAPIČKA, L.: Do dimmeric bond-stretch isomers catalyze reactions of F3PO? Students scientificconference - 60. Aniversary of Fac.-Sci. UK Bratislava. Bratislava, Fac.-Sci. Komensky Universityin Bratislava, Slov. Rep., 2000, p.90.

KIZEK, R., TRNKOVÁ, L., JARKOVSKÝ, J., KNÁPEK, J., PALEČEK, E.:Electrochemical Detectionof Metallothionein in Tissues of Common Carp. Biochemistry and Molecular Biology on the Thresholdof a New Century. Brno, Masaryk University Brno, Czech Rep., 2000., p. 52-53.

KIZEK, R., TRNKOVÁ, L., KOUREK, R., KOUTNÍK, V.: Selenium Influence on Physiology of Solanumtuberosum. Biochemistry andMolecular Biology on the Threshold of a New Century . Brno, Masaryk University Brno, Czech Rep.,2000., p. 51-52.

KIZEK, R., TRNKOVÁ, L., PALEČEK, E.: Modified Electrodes in Molecular Biology and Medicine. Bio-chemistry and Molecular Biology on the Threshold of a New Century. Brno, Masaryk University Brno,Czech Rep., 2000., p. 42-43.

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KIZEK, R., TRNKOVÁ, L., �EVČÍKOVÁ, S., �MARDA, J.: Silver Electrode as a Sensor for Detectionof Zinc Ions in Cell Cultivation Media., Physical Chemistry and Electrochemistry at the End of the SecondMillenium.. Brno, MU Brno, Czech Rep., 2000., p. 21.

MAREK, R., FIALA, R., SKLENÁŘ, V.: Suppression of Direct Responses in GHMBC and GSQMBCExperiments. 15th NMR Valtice, Meeting of the Central European NMR Discussion Groups. Valtice, CzechRep. 26.-28.4.2000, p. 42.

MAREK, R., TOU�EK, J., DOMMISSE, R.:1H-, 13C-, 15N-NMR and Quantum-Chemical Studyof the Quaternary Benzo[c]phenanthridine Alkaloids and Their Bases. ANZMAG 2000. 1st ed. Melbourne:The Australian and New Zeeland Society for Magnetic Resonance, 2000., p. 92.

MUNZAROVÁ, M., KAUPP, M., KUBÁČEK, P.: Mechanisms of EPR-hyperfine interactions in transitionmetals complexes. Proceedings of 2nd Workshop of Physical Chemists and Electrochemists. Brno, MasarykUniversity Brno, Czech Rep., 2000, p. 26.

PROKS, V., HOLÍK, M.: Benzylideneaniline � ab initio Calculation of the Solvent Dependenceof the Chemical Shift. 15th NMR Valtice, Meeting of the Central European NMR Discussion Groups. Valtice,Czech Rep, 26.-28.4.2000, p.14,

STUDNIČKOVÁ, M., KOVAŘÍK, P., ZEMAN, M.:Heterogeneons photocobalsis of reactionson powdered saniconductors. Physical Chemistry and Electrochemistry at the End of the Second Millenium.Brno, Masaryk University Brno, Czech Rep., 2000, p. 36.

TOU�EK, J., MAREK, R., DOSTÁL, J., DOMMISSE, R., SKLENÁŘ, V.: Conformation analysisof quantum chemical calculations of chemical strifts of basis of sanguinarin. 2nd Workshop of PhysicalChemists and Electrochemists. Brno, Masaryk University Brno, Czech Rep., 2000, p. 37.

TOU�EK, J., MAREK, R., DOSTÁL, J., DOMMISSE, R., �ÁK, Z., SKLENÁŘ, V.: Calculationof Chemical Shifts and Conformational Analysis of Sanguinarine Free Base. 22th Finish NMR Symposium,Turku, Abo akademi, Department of Organic Chemistry, Finland, 2000, p. 22-23.

TRANTÍREK, L., TOU�EK, J., �ÍDEK, L., URBÁ�EK, M., SKLENÁŘ, V.: Concept of the Virtual DipolarCoupling - Application to Structure Refinement. 22nd Discussion Meeting Progress in the MagneticResonance of Bioactive Compounds and New Materials, Regensburg, Germany 2000., p. 127.

TRNKOVÁ, L., DRAČKA, O.: Electrochemical Elimination Methods (lecture and poster). J. HeyrovskýMemorial Symposium on Advances in Polarography and Related Methods. Praha, 30.8.-1.9. 2000.

TRNKOVÁ, L., KIZEK, R., DRAČKA, O.: Application of Elimination Methods in Electrochemical Studyof DNA. Book of Abstracts, DNA Structure and Interactions, Mendel Brno 2000, Brno, Instituteof Biophysics, Academy of Sciences of the Czech Republic, Czech Rep., 19.-23. 7. 2000, C-11.

TRNKOVÁ, L., KIZEK, R., DRAČKA, O.: Application of Elimination Voltammetry to the Electroanalysisof an Adsorbed substance. Electroanalysis ESEAC 2000 SEAC, Bonn, Rheinische-Friedrich-Wilhelms-Universitaet Bonn, Germany, 2000, vol.22, p. D 27-0.

VŘE�ŤÁL, J., HOUSEROVÁ,J., �OB, M., FRIÁK, M.: Calculation of Phase Equilibria with Sigma-phasein Some Cr-based Systems Using First-Principles Calculation Results. Thermodynamics of Alloys,Stockholm, Sweden, 8.-11.5.2000.


VŘE�ŤÁL, J., HOUSEROVÁ, J., �OB, M., FRIÁK, M.: First-Principles Calculation Results Implementedin Calculation of Phase Equilibria with Sigma-phase in Some Cr-based Systems (poster). EuropeanSeminar on Applied Thermodynamics, Kutná Hora, Czech Rep., 8.-11.6.2000.

VŘE�ŤÁL, J.: Use of ab initio calculations for modelling of intermetallic phases (in Czech). 50th aniversaryof Technical University Pardubice, Pardubice, Czech Rep., 12.9.2000.

VŘE�ŤÁL, J.: Recent Progress in Modelling of Sigma-phase. Discussion Meeting on Thermodynamicsof Solutions, Krakow, Polen, 20.-22.11.2000

ZEMAN, M., STUDNIČKOVÁ, M.: Electron properties of powdery semicoductors and their usein photoelectrochemical catalysis. Physical Chemistry and Electrochemistry at the End of the SecondMillenium, Brno, Masaryk University Brno, Czech Rep., 2000, p. 40.

Major popularisations and other professional publications:HOLÍK, M. Chemometrics at the Faculty of Science MU, Universitas 2000.

TRNKOVÁ, L., KIZEK, R. Two workshops at Faculty of Science of Masaryk University, Newspaperof Masaryk University, Brno, MU and Foundation Universitas Masarykiana, 7, 5, p. 30-31. ISSN 1211-6866, 2000.

TRNKOVÁ, L., KIZEK, R. Achievements of Quantum Chemistry (Nobel Prize in Chemistry in 1998).ClinicalBiochemistry and Metabolism, CR, Praha: The Czech Medical Society of J.E.Purkyně, 8, 2, p. 130-131.ISSN 1210-7921, 2000.


Grant Agency of the Czech Republic106/00/0174Vře�ťál, J. (co-ordinator Kroupa, A., IPM AS CR Brno): Thermodynamics of equilibrium statesand kinetics of phase transformations in the transition metals systems with N and C.

106/99/1176Bro�, P., Sopou�ek J. (co-ordinator Bur�ík, J., IPM AS CR Brno): Ni-based superalloys with protectivecoatings: microstructural assessment and thermodynamic modelling.

204/97/K084Trnková, L. (co-ordinator Paleček, E., Institute of Biophysics, AS CR): Electrodes modified with nucleicacids and proteins. New tools in biochemical and biomedical research.

106/00/0855Sopou�ek, J. (co-ordinator Foret, R., FSI VUT Brno): Kinetics of Carbide Precipitation in Cr-Mo Steels

203/00/0511Sklenář, V.: Dynamics and Thermodynamics of Mouse Pheromone - Protein Complexes.

Grant Agency of the Ministry of Education, Youth and SportsCOST OC.P3/90 (G 0336).Vře�ťál, J.: Energetics of sigma-phase formation in transition metals systems.

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KONTAKT TSR-004-99,ME 360 (G0337)Vře�ťál, J.: Differential Electrochemical Mass Spectrometry (DEMS) of Aromatic Compounds.

SUPPORT OF TEACHING EDUCATIONAL PROGRAMMS AND OTHER EDUCATIVE ACTIVITIES,TO-�LABORATORY� (G0367)Janderka, P., Sopou�ek, J., Trnková, L.: Renewal of Modernising of Instrument Equipment of StudentLaboratory for Practical Education in Physical Chemistry

F 985/2000Sklenář, V.: Structural Analysis of DNA oligonucleotides Using Oriented Media.


15th NMR Valtice, Meeting of the Central European NMR Discussion Groups. 26.-28.4. 2000, Valtice, CR,Holík M. - Chairman of the Organizing Committee.

22th Discussion Meeting of the Fachgruppe Magnetische Resonanzspektroskopie GDCH, 27.9.-30.9.2000,Regensburg, Germany, Holík M. - Member of the Scientific Committee.

2nd Workshop of Physical Chemists and Electrochemists. 10.2.2000, Brno, CR, L.Trnková, P.Janderka,R.Kizek - Organizing Committee.

4th Workshop of Biochemists and Molecular Biologists. 9.2.2000, Brno, CR, R. Kizek, L.Trnková,M.Wimmerová- Organizing Committee


Fiala, R., Czernek, J., Sklenář:, V.: Dipolar and CSA Relaxation in Nucleic Acids: SensitivityImprovements in MQ and TROSY Triple-Resonance Experiments, 15th European Experimental NMRConference (EENC 2000), Leipzig, Germany, 12. - 17.6.2000.

Fiala, R., Kubíček, K.,. Padrta, P., Sklenář, V., Stefl, R., Trantírek, L., Urbá�ek, M., Wimmerová, M.,.Zídek,L.: Tools for NMR Structure Determination of Nucleic Acids, 22nd Meeting of the Discussion GroupMagnetic Resonance of the German Chemical Society, 27.-30.9.2000, Regensburg.

Holík, M.: NMR Chemical Shifts in Correlation Analysis, Kolloquium GDCH Potsdam, 5.4.2000, Potsdam,Germany.

Holík, M.: Low-Resolution NMR in Quantitative Analysis (plenary lecture), 22th Discussion Meetingof the Fachgruppe Magnetische Resonanzspektroskopie GDCH, 27.9.-30.9.2000, Regensburg, Germany.

Janderka, P.: University Bonn, Bonn, FRG, 2 weeks.

Sklenář, V.: NMR Spectroscopy of nucleic acids: Tools and Tricks. Seminar,University Leipzig, Germany,31.1.2000.

Sklenář, V., Fiala, R., Czernek, J.: HCN Experiments for Nucleic Acids: MQ, TROSY and CSA.41th Experimental NMR Conference, Assilomar, California, USA, 9-14. 4. 2000.


Sklenář, V.: Dipolar and CSA Relaxation in Nucleic Acids: Sensitivity Improvements in MQ and TROSYTriple-Resonance Experiments. DU´ 2000 - The Third International Dubrovnik NMR Courseand Conference, Dubrovnik, Chorvatsko, 26.6.-1.7.2000.

Sklenář, V., Czernek, J., Fiala, R., Kubíček, K., Padrta, P., �tefl,R., Trantírek, L., Urbá�ek, M., Wimmerová,M., �ídek, L.: Tools for Structure Determination of Nucleic Acids. XIX International Conferenceon Magnetic Resonance in Biological Systems, Florence, Italy, 20-25.8.2000.

Vře�ťál, J,: Modelling of phases in iron based systems for phase diagram calculations. Seminar - Institutof the Department of Metallurgical Engineering, Hokkaido University, Sapporo, Japan, 22.9.2000.

Vře�ťál, J.: Experimental Study of Desorption and Hydrogenation of Biphenyle and Naphtaleneon Poly- and Monocrystalline Platinum Electrodes. Seminar � Center for Computational MaterialsScience, Vienna, Austria, 30.11.2000.


Foreign visitorsDr.Joachim Kunze, IFW Dresden, Germany, 3days stay.

Doc.Ing.Vlasta Brezová, STU Bratislava, Slovak Republic, 12 days stay (CEEPUS), lecture.

Prof. Juli Feigon, University of California, Los Angeles, USA, lecture.

Thomas Loefler, University Bonn, FRG, 12 days stay.

Reinhard Stadler, University Bonn, FRG, 12 days stay.

CooperationsCollaboration with the Institut of Theoretical and Physical Chemistry, University Bonn, FRG,prof.H.Baltruschat (P.Janderka, J.Vře�ťál).

Collaboration with Nankai University Tianjin, China, prof. Lin, Shao-fan (J.Vře�ťál, P.Janderka), approvedMai 2000.

Collaboration with the Department of Chemistry and Biochemistry,University of California, Los Angeles,USA, prof. Juli Feigon (V.Sklenář).


Drbálková, E.: University Bonn, Bonn, FRG, 2 weeks.

Houserová,J.: University of Vienna, Vienna, Austria (Sokrates), 3 months .

Munzarová, M.: Max-Planck-Institute for Solid State Physics in Stuttgart, Germany; Cornell University,Ithaca, U.S.A. (Fulbright-Masaryk Fellowship), 3 months.

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Holík, M.: Member of the Czech Committee for Chemistry-national associate organization to IUPAC,Chairman of the Discussion Group Magnetic Resonance Spectroscopy, Secretary of the Brno Branchof the Czech Chemical Society, Member of the Central Committee of the Czech Chemical SocietyMember of the German Chemical Socienty, Member of the Physical Chemistry Board for Ph.D.studies,Palacký University, Olomouc, Member of the Physical Chemistry Board for Ph.D.studies, MasarykUniversity, Brno,. Member of the Organic Chemistry Board for Ph.D.studies, Masaryk University, Brno.

Janderka, P.: Member of the Physical Chemistry Board for Ph.D.studies, Masaryk University, Brno.

Kubáček, P.: Member of the Physical Chemistry Board for Ph.D.studies, Masaryk University, Brno.

Sklenář, V.: Member of the Editorial Board of the Journal of Magnetic Resonance Academic Press SanDiego, USA, Member of the New York Academy of Sciences, Member of the Council of the SocietyInternational Society of Magnetic Resonance, Member Groupement Ampere, Member of the PhysicalChemistry Board for Ph.D.studies, Masaryk University, Brno, Member of the Scientific Council, Facultyof Science, Masaryk University, Brno, Member of the Scientific Council, Masaryk University, Brno, Memberof the Scientific Council, Charles University, Prague.

Sopou�ek,J.: External supervisor (Vít,J.: Kinetics of Carbide Precipitation in Heatresisting Steels).

Studničková, M.: Member of the Physical Chemistry Board for Ph.D.studies, Masaryk University, Brno.

Vře�ťál, J.: Secretary of the Metal Science Society of the Czech Republic, Member of Scientific Boardof Institute of Physics of Materials Academy of Sciences of the Czech Republic, Brno, Memberof Scientific Board Faculty of Science Palacký University Olomouc and Chemical Faculty of TechnicalUniversity, Brno,. Member of the Physical Chemistry Board for Ph.D.studies, Masaryk University, Brno.

71

Laboratory of Biomolecular Structureand Dynamics


Teaching activitiesWhile the teaching activity of the Laboratory is focused mainly on the graduate study and includesespecially subjects in the field of Computational Chemistry, Molecular Modeling, NMR spectroscopyand an advanced X-ray Crystallography, also several subjects in the undegraduate study are taughtby the staff members. These are basic courses in Computers for Chemists, QSAR, and Chemometrics.Students of organic chemistry, theoretical and physical chemistry, biochemistry, environmentalchemistry, microbiology, and biophysics are working on their diploma and PhD theses in the Laboratory.

Research orientationThe basic orientation of LSD-Bio is research, which is carried out by staff members, graduate students,postdoctoral fellows, and by undergraduate students. Four basic directions are employed: computationalchemistry & molecular modeling, NMR spectroscopy, X-ray crystallography, and protein engineering.

Computational Chemistry & Molecular Modeling Research ProjectsThe research effort of the computer assisted chemistry group is concentrated to several areas. The mainfocus in the first one is quantum organic chemistry. Current attention is paid to reaction pathsand transition states elucidation. The second field involves conformational studies of flexible moleculesespecially those with a biological interest (hydrocarbons and their derivatives, peptides, carbohydrates,oligonucleotides, nucleotide-sugars). The third direction is focused on computer study of interactionsand reactions of large biological polymers, especially proteins, with small substrates, and also studiesof structure and dynamics of supramolecules. The substantial part of the scientific orientationof the Laboratory in the field of Computational Chemistry and Molecular modeling is a methodologydevelopment.

Computer studies of chemical reactions using a quantum chemistry methodology are performedby the program VADER, developed in the Laboratory, which is intended for investigationof both conformational and reactional behavior of small and middle sized systems. It is built overan semi-empirical or ab-initio quantum mechanics.

The effort in the field of conformational studies and molecular docking is to adopt search technologiesdescribed in the literature and to combine them with �in house� methodology to produce as mucha complete picture of the conformational space as well as host-guest energy surface. An originalmethodology for exploring conformational space has been developed in the Laboratory during recent years.This methodology, called CICADA, has been tested on peptides, carbohydrates, oligonucleotides,nucleotide-sugars, and hydrocarbons and the results compared with available experimental data(especially NMR and X-ray). Potential as well as free energy are calculated together with populationof single conformational families. Molecular dynamics simulations make it possible to include solventmolecules.

A project of the application of molecular modeling techniques to proteins is focused on understandingof a catalytic mechanism and a rational re-design of haloalkane dehalogenases enzymes (for more details

CHEMISTRY72

see below). A technique application on which is rapidly growing in the Laboratory, is molecular dynamics.In the protein field, it is used mainly to study structure and dynamics of cyclin-dependent kinases,which are enzymes controlling the cell division cycle.

Structure and dynamics of supramolecules are solved by combining theoretical and modeling techniques.Properties of experimentally prepared amides and calix[n]arenes and their complexes with anions arestudied by methods of molecular modeling (molecular mechanics, quantum chemistry). The aimof this project is to design ligands with defined specificity to include anions. The project is a collaborationresearch with the Institute of Chemical Technology in Prague.

NMR Spectroscopy Research ProjectsNuclear magnetic resonance (NMR) is one of the most rapidly developing spectroscopic techniques.Experimental advance is fueled mainly by recent progress in high field NMR that allows studyingthe spatial structure of biological macromolecules. Presently, NMR spectroscopy supplies a wealthof structural information for biomolecules with a molecular weight up to 25 - 40 000 and representsthe only alternative to X-ray crystallography for structure determination at atomic resolution. In addition,NMR spectroscopy allows studying in detail also biomacromolecular dynamics. The measurementsof relaxation parameters of 1H, 13C, 15N, 19F and 31P nuclei permit to map local and overall mobilityof particular elements or structural domains. As the only technique, NMR gives detailed information aboutthe biomolecular structure in solution.

The basic projects include multiple-resonance techniques, chemical shift calculations, gradient-enhancedNMR methods, NMR structure refinement, determination of dihedral angle epsilon on sugar-phosphodiesterbackbone, determination of a sugar ring conformation in DNA using NMR spectroscopy, and structuralstudies of alkaloids.

X-ray Crystallography Research ProjectsThe study of macromolecular structures by single crystal X-ray diffraction technique was selected as onefrom fundamental experimental techniques for study of 3-D structures in the Laboratory mainlyfor instrumental equipment available at Faculty of Science Masaryk University Brno. The global timerequired for experiment is shorten by CCD area detector, radiation damage effects is eliminatedby low-temperature OXFORD Cryostream Cooler.

The crystal structure of haloalkane dehalogenase from Sphingomonas paucimobilis UT 26 is usedas the basic input for detailed molecular modeling of enzyme�s activity and on the other hand, molecularmodeling makes a suggestion which mutations of UT 26 would change catalytic activity. The new mutantsand/or new dehalogenases are subjects of new X-ray studies. In the research area of X-ray crystallographywe solved the structure of enzyme haloalkane dehalogenase LinB from Sphingomonas Paucimobilis UT26� one of only a few new protein structures solved in the CR yet.

Protein Engineering Research ProjectsProtein engineering is a valuable tool for creating new or improved proteins for practical use and isproviding new insights into protein structure and function. With the advance of protein engineering, it hasbecome possible to construct specific mutants of an enzyme with desired properties. Our laboratorydevelops computational methods for design of mutated proteins. These methods are being appliedfor engineering of dehalogenating enzymes (dehalogenases). Dehalogenases have a potential applicationfor the treatment of wastewater and a soil contaminated with halogenated aliphatic compoundsand for removal od side-products from chemical syntheses. Designed dehalogenses are being constructedand tested experimentally.

73LABORATORY OF BIOMOLECULAR STRUCTURE AND DYNAMICS

LABORATORY STAFF

Head:Jaroslav Koča (Prof., RNDr., D.Sc.)Deputy Head:Vladimír Sklenář (Prof., RNDr., D.Sc.)Research assistants:full timeJiří Damborský, (Mgr., Dr.)Eva Fadrná (Mgr., Ph.D.)Radovan Fiala (RNDr., CSc.)Zdeněk Kří� (Mgr., Ph.D.)Luká� �ídek (Mgr., Ph.D.)part timeJaromír Marek (RNDr., Ph.D.)Radek Marek (Mgr., Dr.)Martin Prokop (Mgr.)Richard �tefl (Mgr.)Luká� Trantírek (Mgr.)Technicians:part timeKarel KořenekPetr Padrta (Mgr.)Secretaries:Milena UrbánkováOlga ProcházkováPh.D. Students:Full timeMichal Boháč (Mgr.)Michal Čajan (RNDr.)Kamila Hynková - Dvořáková (Mgr., Ph.D.)Andrea Jesenská (Mgr.)Sofiane Kettou (Mgr.)Jan Kmuníček (Mgr.)Petr Padrta (Mgr.)Pavla Petrová � Sitková (Mgr., Dr.)Martin Prokop (Mgr.)Jana Sýkorová (Mgr.)Richard �tefl (Mgr.)Luká� Trantírek (Mgr.)Radka Vařeková (Mgr.)Jitka Vévodová (Mgr.)Part timeJiří Czernek (Mgr., Ph.D.)

CHEMISTRY74


Diploma Theses:Boháč, M.: Computer modelling of dehalogenation reaction of the haloalkan dehalogenase (supervisor:I. Holoubek, J. Damborský)

Vařeková, R.: Solvation models for computer simulations of biologically interesting systems (supervisor:J. Koča)

RNDr. Thesis:Čajan, M.: Theoretical studies on properties of aromatic amides (supervisor J. Koča).

Ph.D. Theses:Czernek, J.: Ab Initio Calculations of NMR Parameters (supervisor: V. Sklenář)

Dvořáková, K.: Application of Gas Chromatography and Mass Spectroscopy for Study of Kineticsof Dehalogenation Reactions (supervisor: I. Holoubek, J. Damborský)

Sitková, P.: Conformational study of nucleotide sugar structure and of their interactions with proteins(supervisor: J. Koča, A. Imberty)


Scientific papers:International journals and full-paper proceedings:CZERNEK, J., LANG, J., SKLENÁŘ, V. Ab Initio Calculations of Spin-Spin Coupling Constants Shiftsin Anhydrodeoxythymidines. J. Phys. Chem. A . 2000, vol.104, no.12, p. 2788-2792.

CZERNEK, J., FIALA, R., SKLENÁŘ, V. Hydrogen Bonding Effects on the 15N and 1H Shielding Tensorsin Nucleic Acids Base Pairs. J. Magn. Reson. 2000, vol. 145, p. 142-146.

ČAJAN, M., DAMBORSKÝ, J., STIBOR, I., KOČA, J. Stability of Complexes of Aromatic Amideswith Bromide Anion: Quantiative Structure-Property Relationships. Journal of Chemical Informationand Computer Sciences. 2000, vol. 40, no.5, p. 1151-1157.

DAMBORSKÝ, J., DAMBORSKÁ, M., �TÍPEK, S., JESENSKÁ, A., TRANTÍREK, L., SKLENÁŘ V.Effect of the Carbon Source on Assessment of Degrading Bacteria with the Spread-Plating TechniqueDuring In Situ Bioremediation. Folia Microbiologica. 2000, vol. 45, no.1, p. 35-40.

DAMBORSKÝ, J., PROKOP, M., KOČA, J. Triton: Graphic Software for Rational Engineeringof Enzymes. Trends in Biochemical Sciences 2001, vol. 26, p. 71-73.

FIALA, R., CZERNEK, J., SKLENÁŘ, V. Transverse Relaxation Optimized Triple-ResonanceNMR Experiments for Nucleic Acids. J. Biomol . NMR . 2000, vol. 16, p. 291-302.

GLATZ, Z., MARINI, M.V., WIMMEROVÁ, M., DAMBORSKÝ, J., NAGATA, Y. Determinationof Haloalkane Dehalogenase Activity by Capillary Zone Electrophoresis. Journal of Chromatography.A 2000, vol. 895, p. 219-225.

CHMELÍK, J., KONEČNÝ, P., PLANETA, J., ZDRÁHAL, Z., VEJROSTA, J., CHMELÍK, J.Characterization of Polydimethylsiloxanes Using an Off-Line Combination of Supercritical FluidChromatography with Matrix-Assisted Laser Desorption Ionization Mass Spectrometry. J. High Resol.Chromatogr. 2000, vol. 23, p. 502 � 506.


JANDA, L., DAMBORSKÝ, J., PETŘÍČEK, M., SPÍ�EK, J., TICHÝ, P. Molecular Characterizationof the Thermomonospora curvata aglA Gene Encoding a Thermotolerant alpha-1,4-glucosidase. Journalof Applied Microbiology . 2000, vol. 88, p. 773-783.

JANSSEN, D.B., DAMBORSKÝ, J., RINK, R., KROOSHOF, G.H. Engineering Proteinsfor the Degradation of Recalcitrant Compounds. In L. Alberghina (Ed.). Protein Engineering in IndustrialBiotechnology. 2000, vol., p. 227-244.

JESENSKÁ, A., SEDLÁČEK, I., DAMBORSKÝ, J. Dehalogenation of Haloalkanes by Mycobacteriumtuberculosis H37Rv and Other Mycobacteria. Applied and Environmental Microbiology. 2000, vol. 66,no.1, p. 219-222.

KLÁN, P., JANO�EK, J., KŘÍ�, Z. Photochemistry of valerophenone in solid solutions. Journalof Photochemistry and Photobiology A: Chemistry A. 2000, vol. 134, no.1, p. 37-44.

KOČA, J., LUDIN, M., PÉREZ, A., IMBERTY, A. Single-Coordinate-Driving Method in MolecularDocking. J. Mol. Graphics and Modeling. 2000, vol. 18, p. 108-118.

KREJČÍ, L., DAMBORSKÝ, J., THOMSEN, B., DUNO, M., BENDIXEN, CH. Molecular Dissectionof Interactions between Rad51 and Members of the Recombination/Repair Group. Molecular and CellularBiology 2001, vol. 21, p. 966-976.

MAREK, J., VÉVODOVÁ, J., KUTÁ-SMATANOVÁ, I., NAGATA, Y., SVENSSON, L.A., NEWMAN, J.,TAKAGI, M., DAMBORSKÝ, J. Crystal Structure of the Haloalkane Dehalogenase from Sphingomonaspaucimobilis UT26. Biochemistry. 2000, vol. 39, no.46, p. 14082-14086.

MECHREF, Y., �ÍDEK, L., MA, W.D., NOVOTNY, M.V. Glycosylated major urinary protein of the housemouse: characterization of its N-linked oligosaccharides. Glycobiolog. 2000, vol.10, p. 231-235.

OTYEPKA, M., KRY�TOF, V., HAVLÍČEK, L., SIGLEROVÁ, V., STRNAD, M., KOČA, J.Docking-Based Development of Purine-like Inhibitors of Cdk2. J. Med. Chem. 2000, vol. 43, no.13,p. 2506-2513 .

PETROVÁ, P., KOČA, J., IMBERTY. A. Effect of Cation Concentration on Molecular DynamicsSimulations of UDP-glucose. Mol. Simul. 2000, vol. 24, p. 325-340 .

PICARD, C., GRŮZA, J., DEROUET, C., RENARD, C., MAZEAU, K., KOČA, J., IMBERTY, A., HERVEDU PENHOAT, C. A conformational study of the xyloglucan oligomer, XXXG, by NMR spectroscopyand molecular modeling. Biopolymers. 2000, vol. 54, p. 11-26 .

PROKOP, M., DAMBORSKÝ, J., KOČA, J. Triton: graphical software for in silico construction of proteinmutants and predictions of their activities. Bioinformatics 2000, vol. 16, no. 9, p. 845-846.

�TEFL, R., KOČA, J. Unrestrained Molecular Dynamics Simulations of d(AT5]2 Duplex in AqueousSolution: Hydration and Sodium Ions Binding in the Minor Groove. J. Am. Chem. Soc. 2000, vol. 122,no.21, p. 5025-5033 .

TRANTÍREK, L., �TEFL, R., VORLÍČKOVÁ, M., SKLENÁŘ, V., KOČA, J., KYPR, J. An A-type DoubleHelix of DNA Having B-type Puckering of the Deoxyribose Rings. J. Mol. Biol. 2000, vol. 297,p. 907-922 .

TRANTÍREK, L., URBÁ�EK, M., �TEFL, R., FEIGON, J., SKLENÁŘ, V. A Method for DirectDetermination of Helical Parameters in Nucleic Acids Using Residual Dipolar Couplings. J. Amer. Chem.Soc. 2000, vol. 122, no.42, p. 10454-10455.

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Other original papers:CZERNEK, J., SKLENÁŘ, V. Ab initio výpočty chemických posunů v biomolekulách. Chem. Listy. 2000,vol. 94, p. 90-96.

Abstracts of conference papers and posters:CZERNEK, J., ČAJAN, M. Skalární spin-spinová interakce přes vodíkové vazby, Pokroky v organické,bioorganické a farmaceutické chemii � Liblice 2000. Liblice, Czech Republic, 13. - 15. 11. 2000, Chemickélisty č. 11, str. 1041.

ČAJAN, M.., KOČA, J., STIBOR, I. Struktura a konformační chování aromatických amidů, Pokrokyv organické, bioorganické a farmaceutické chemii � Liblice 2000. Liblice, Czech Republic,13. - 15. 11. 2000, Chemické listy č. 11, str. 1042.

DAMBORSKÝ, J., JESENSKÁ, A., HYNKOVÁ, K., KMUNÍČEK, J., BOHÁČ, M., KUTÁ-SMATANOVÁ,I., MAREK, J., KOČA, J. Screening a konstrukce environmentálních biokatalyzátorů. Biodegradace IV.Seč, Czech Republic, 8. - 9. 3. 2000.

DAMBORSKÝ, J., KMUNÍČEK, J., BOHÁČ, M., PROKOP, M., KOČA, J. Počítačový designdehalogenujících enzymů. 17. Biochemický sjezd. Praha, Czech Republic, 7. � 10. 9. 2000.

FIALA, R., CZERNEK, J., SKLENÁŘ, V., SKLENÁŘ, J.13C chemical shift anisotropy in nucleic acids.15th NMR Valtice of Central European NMR Discussion Group. Valtice, Czech Republic, 26.-28. 4. 2000.

KMUNÍČEK, J., LUENGO, S., GAGO, F., ORTIZ, A.R., WADE, R., DAMBORSKÝ, J. Applicationof Comparative Binding Energy (COMBINE) Analysis for the Design of Environmental Biocatalysts. QSAR2000. Bourgas, Bulgaria, 16. � 20. 9. 2000.

KUBÍČEK, K., TRANTÍREK, L., SKLENÁŘ, V. Application of residual dipolar coupling in structuralanalysis of biomolecules. 15th NMR Valtice of Central European NMR Discussion Group. Valtice, CzechRepublic, 26.-28. 4. 2000.

MAREK, J., VÉVODOVÁ, J., KUTÁ-SMATANOVÁ, I., NAGATA, Y., SVENSSON, L. A., NEWMAN, J.,TAKAGI, M., DAMBORSKÝ, J. Crystal structure of the haloalkane dehalogenase from Sphingomonaspaucimobilis UT26. 19th European Crystallographic Meeting. Nancy, France, 25. - 31. 8. 2000. Abstractsbook, s8a.m1.p21, p. 248.

MAREK, R.: Structural Analysis of Isoquinoline Alkaloids by NMR Spectroscopy. 22nd FinnishNMR Symposium. Turku, Finland, 24. - 26. 5. 2000.

MAREK, R., FIALA, R., SKLENÁŘ, V. Suppression of direct responses in GHMBC and GSQMBCexperiments. 15th NMR Valtice of Central European NMR Discussion Group. Valtice, Czech Republic,26.-28. 4. 2000.

SKLENÁŘ, V. NMR Spectroscopy of nucleic acids: Tools and Tricks. 5. MDR-Treffen(Mittel-Deutsche-Resonanz) zusammen mit dem Innovationskolleg �Chemisches Signal und biologischeAntwort�. Lipsko, Germany, 31.1.2000.

TRANTÍREK, L., HYNKOVÁ, K., NAGATA, Y., MURZIN, A., ANSORGOVÁ, A., SKLENÁŘ, V.,DAMBORSKÝ, J. chanism and Stereochemistry of g-hexachlorocyclohexane dehydrochlorinase fromSphingomonas Reaction Me paucimobilis UT26. XII. Biochemický sjezd. Praha, Czech Republic,7. - 10. 9. 2000.

TRANTÍREK, L., �TEFL, R., VORLÍČKOVÁ, M., KOČA, J., SKLENÁŘ, V., KYPR, J. Structure analysisof the d(CCCCGGGG)2 DNA octamer. 22nd Meeting of the Discussion Group Magnetic Resonanceof the German Chemical Society. Regensburg, Germany, 27. - 30. 9. 2000.


TRANTÍREK, L., URBÁ�EK, M., �TEFL, R., SKLENÁŘ, V. A method for determining the helicalparameters in nucleic acids using NMR dipolar data. 15th NMR Valtice of Central EuropeanNMR Discussion Group. Valtice, Czech Republic, 26.-28. 4. 2000.

�ÍDEK, L., SKLENÁŘ, V. Measurement of residual dipolar couplings in nucleic acids. 15th NMR Valticeof Central European NMR Discussion Group. Valtice, Czech Republic, 26.-28. 4. 2000.

ČAJAN, M.,VÉVODOVÁ., J., STIBOR, I.,LHOTÁK, P., KOČA, J. The Structural Studies on Calix[4]areneLigands and Their Complexes with anions, The 19th ECM, Nancy, France, 25. - 31.8. 2000, Abstract s9.m3.p6,p. 318.

DAMBORSKÝ, J., DAMBORSKÁ, M., JESENSKÁ, A., TRANTÍREK, L. Vliv zdroje uhlíku na výsledekstanovení počtu kultivovatelných degradujících baktérií. Biodegradace IV. Seč, Czech Republic,8. - 9. 3. 2000.

DAMBORSKÝ, J., HYNKOVÁ, K., SMATANOVÁ, I., MAREK, J., WIMMEROVÁ, M., KUTÝ, M.,KMUNÍČEK, J., BOHÁČ, M., PROKOP, M., KOČA, J., NAGATA, Y., TAKAGI, M. Computer-AssistedEngineering of Haloalkane Dehalogenases. The World Congress on Biotechnology: Biotechnology 2000.Berlin, Germany, 3. - 8. 9. 2000.

FADRNÁ, E., �PAČKOVÁ, N., �PONER, J., KOČA, J. Struktura a dynamika DNA guaninového kvadruplexuře�ená metodami molekulového modelování. Pokroky v organické, bioorganické a farmaceutické chemii �Liblice 2000. Liblice, Czech Republic, 13. - 15. 11. 2000.

FIALA, R., AKKE, M. 13C Relaxation study of base dynamics in UUCG and GCAA RNA hairpins. XIX.International Conference on Magnetic Resonance in Biological Systems. Florence, Italy, 20. - 25. 8. 2000.Book of Abstracts, p. 319.

HYNKOVÁ, K., NAGATA, Y., DAMBORSKÝ, J. Design and Construction of Dehalogenasewith Improved Catalytic Properties. Fifth International Symposium & Exhibition on EnvironmentalContamination in Central & Eastern Europe. Praha, Czech Republic, 12. - 14. 9. 2000.

JESENSKÁ, A., DAMBORSKÝ, J., PAVLÍK, I., BARTO�, M. Mykobaktérie jako producentienvironmentálně významných enzymů � dehalogenáz. X. Zoborský den. Konferencia o mikrobiologiia epidemiológii tuberkulózy a nespecifických respiračných infekcií. Nitra, Slovak Republic,15. � 16. 6. 2000.

JESENSKÁ, A., RYCHLÍK, I., BARTO�, M., PAVLÍK, I., DAMBORSKÝ, J. From Database Screeningto New Genes � Haloalkane Dehalogenases in Mycobacterium spp. Fifth International Symposium & Exhi-bition on Environmental Contamination in Central & Eastern Europe. Praha, Czech Republic,12. - 14. 9. 2000.

KMUNÍČEK, J., DAMBORSKÝ, J., WADE, R.C., LUENGO, S., GAGO, F., ORTIZ, A.R. Designof Haloalkane Dehalogenase Using Comparative Binding Energy (COMBINE) Analysis. FifthInternational Symposium & Exhibition on Environmental Contamination in Central & Eastern Europe.Praha, Czech Republic, 12. - 14. 9. 2000.

KMUNÍČEK, J., DAMBORSKÝ, J., WADE, R.C., LUENGO, S., GAGO, F., ORTIZ, A.R. ComputerDesign of Haloalkane Dehalogenase Using Comparative Binding Energy (COMBINE). Fourth Workshopof Biochemists and Molecular Biologists. Brno, Czech Republic, 9. 2. 2000.

KREJČÍ, L., DAMBORSKÝ, J., THOMSEN, B., DUNO, M., BENDIXEN, CH. Molecular Dissectionof Homologous Recombination. Gordon Research Conference �Mutagenesis�. Oxford, United Kingdom,20 � 25. 8. 2000.

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KŘÍ�OVÁ, H., �ÍDEK, L., STONE, M., SKLENÁŘ, V. Backbone dynamics of mouse major urinaryprotein . XIX. International Conference on Magnetic Resonance in Biological Systems. Florence, Italy,20. - 25. 8. 2000. Book of Abstracts, p. 171.

KUBÍČEK, K., WIMMEROVÁ, M., TRANTÍREK, L., �IDEK, L., SKLENÁŘ, V. Applicationof the filamentous phage to NMR structure refinement of MUP-I. 22nd Discussion Meeting the Division�Magnetische Resonanzspektroskopie�. Regensburg, Germany, 2000.

KUTÁ SMATANOVÁ, I., MAREK, J., NAGATA, Y., TAKAGI, M., SVENSSON, L. A. Crystallographiccharacterization of haloalkane dehalogenase LinB from Sphingomonas paucimobilis UT26. ICCBM 8: 8thInternational Conference on the Crystallization of Biological Macromolecules. Sandestin, Florida, USA,14.- 19. 5. 2000. Abstract C-19, p. 204.

MAREK, J., VÉVODOVÁ, J., NAGATA, Y., SMATANOVÁ, I., SVENSSON, L. A., NEWMAN, J., TAKAGI,M., DAMBORSKÝ, J. Crystal Structure Of The Haloalkane Dehalogenase Linb From SphingomonasPaucimobilis Ut26. Methods in macromolecular crystallography, 30th course of International Schoolof Crystallography. Erice, Italy, 25. 5. - 4. 6. 2000. Lecture Notes and Poster Abstracts, p. 172.

MAREK, J., VÉVODOVÁ, J., XIAO-DONG SU, ZOUHAR, J., BRZOBOHATÝ, B. Crystallographic studyof the maize cytokinin glucoside-specific b-glucosidase Zm-p60.1. 19th European crystallographicMeeting. Nancy, France, 25. � 31. 8. 2000. Abstracts book, s8a.m1.p18, p. 246.

OTYEPKA, M., KŘÍ�, Z., STRNAD, M., KOČA, J. Studium molekulárně dynamického chování enzymuCDK2 a komplexu CDK2/roscovitin. Pokroky v organické, bioorganické a farmaceutické chemii � Liblice2000. Liblice, Czech Rep., 13. - 15. 11. 2000.

PETROVÁ, P., MONTEIRO, C., DU PENHOAT, H.C., KOČA, J., IMBERTY, A. A combinedexperimental and theoretical study of the solution conformation of UDP-glucose in the presenceof cations. XVIIIemes journées de la chimie et de la biochimie des glucides. Ambleteuse, France,May 28 � June

SÝKOROVÁ, J., WIMMEROVÁ, M., HYNKOVÁ, K., DAMBORSKÝ, J., NAGATA, Y. Purification,Crystallization and Kinetic Characterization of g-Hexachlorocyclohexane Dehydrochlorinasefrom Sphingomonas paucimobilis UT26. 17. Biochemický sjezd. Praha, Czech Republic, 7. - 10. 9. 2000.

TRANTÍREK, L., URBÁ�EK, M., �TEFL, R., FEIGON, J., SKLENÁŘ, V. A Method for DirectDetermination of Helical Parameters in Nucleic Acids Using Residual Dipolar Couplings. 22nd DiscussionMeeting the Division �Magnetische Resonanzspektroskopie�. Regensburg, Germany, 2000.

TRÁVNÍČEK, Z., MAREK, J., MALOŇ, M. Determination of twinned structure of copper(II) complexwith protonated 6-(3-chlorobenzyl-amino)purine (H+L), [Cu(H+L)2Cl3]Cl . 2.5H2O, by KM4-CCDdiffractometer. 19th European Crystallographic Meeting. Nancy, France, 25. - 31. 8. 2000. Abstracts book,p. 200.

�ÍDEK, L., FEIGON, J., SKLENÁŘ, V. Measurement of residueal dipolar couplings in nucleic acid bases.XIX. International Conference on Magnetic Resonance in Biological Systems. Florence, Italy, 20-25.8.2000.Book of Abstracts, p. 341.


Ministry of EducationVS 96095Koča, J. - 1996-2000: Laboratory of biomolecular structure and dynamics.


ME276Damborský, J. - 1998-2002: Rational re-design of microbial enzymes involved in the degradation of toxicorganic pollutants.

LN00A016Koča, J. � 2000-2004: Biomolekulární centrum.

CEZ:J07/98:143100005Koča, J. � 1999-2003: Strukturně-funkční vztahy biomolekul a jejich role v metabolismu.

FRV� 0973/2000Marek, J. � 2000: Studium biologické dehalogenace polutantu za pomoci difrakce rtg záření.

FRV� 985/2000Sklenář, V. � 2000: Structural NMR analysis of DNA oligonucleotides using oriented media.

Grant Agency of the Czech Republic203/97/P149Damborský, J., Koča, J. - 1997-2000: Study of molecular mechanisms of biodegradation reactions -construction of QSBR models and protein engineering of dehalogenases.

201/98/KO41Koča, J.- 1998-2003: HCI LAB - Laboratory of man-machine interactions (PI: Sochor, J., Facultyof Informatics, MU Brno).

203/99/0311Fiala, R. � 1999-2001: Nuclear Magnetic Resonance Studies of Oligonucleotide Dynamics.

203/00/0511Sklenář, V. � 2000-2002: Dynamics and thermodynamics of mouse pheromone � protein complexes.

203/00/1011Koča, J. � 2000-2002: Amidic ligands � design synthesis and complexes with anions (PI: Stibor, I.,Institute of Chemical Technology, Prague).

Other sources:Jaromír Marek � ESRF LS � 1774, European Synchrotron Radiation Facility, Grenoble, France: Structureof a maize cytokinin glucoside-specific beta-glucosidase.

Jiří Damborský - 1999-2000: International project NATO - Computer Aided Engineering of PollutantsBiodegradation.

INVITED LECTURES AND WORKING STAYS OF STAFF MEMBERS ABROADDAMBORSKÝ, J., KMUNÍČEK, J., BOHÁČ, M., PROKOP, M., KOČA, J. Computer Modellingin Environmental Biotechnology. Environmental Biotechnology. Tokyo, Japan, 1. � 2. 12. 2000.

SKLENÁŘ, V. Dipolar and CSA Relaxation in Nucleic Acids: Sensitivity Improvements in MQ and TROSYTriple-Resonance Experiments. DU´ 2000 - The Third International Dubrovnik NMR Courseand Conference. Dubrovník, Croatia.

SKLENÁŘ, V., CZERNEK, J., FIALA, R., KUBÍČEK, K., PADRTA, P., �TEFL, R., TRANTÍREK, L.,URBÁ�EK, M., WIMMEROVÁ, M., �ÍDEK, L. Tools for NMR Structure Determination of NucleicAcids. XIX International Conference on Magnetic Resonance in Biological Systems. Florence, Italy,20. - 25. 8. 2000.

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SKLENÁŘ, V., FIALA, R., CZERNEK, J. HCN Experiments for Nucleic Acids: MQ, TROSY and CSA.41th ENC. Assilomar, California, USA, 9. - 14. 4. 2000.

SKLENÁŘ, V., FIALA, R., CZERNEK, J. Dipolar and CSA Relaxation in Nucleic Acids: SensitivityImprovements in MQ and TROSY Triple-Resonance Experiment. 15th EENC (EENC 2000). Leipzig,Germany, 12. - 17. 6. 2000.

SKLENÁŘ, V., FIALA, R., KUBÍČEK, K., PADRTA, P., �TEFL, R., TRANTÍREK, L., URBÁ�EK, M.,WIMMEROVÁ, M., �ÍDEK, L. Tools for NMR Structure Determination of Nucleic Acids. 22nd Meetingof the Discussion Group Magnetic Resonance of the German Chemical Society. Regensburg, Germany,27. - 30. 9. 2000.

Damborský, J.: working meeting, lectures, Tokyo University and Tohoku University, Tokyo and Sendai,Japan (1 week).

Fiala, R.: research stay, Memorial Sloan-Kettering Cancer Center, New York, USA, (6 weeks).

Koča, J.: sabbatical leave, Pacific Northwest National Laboratory, Richland, USA (5 months).

Sklenář, V.: research visit, University of California, Los Angeles, USA (1 month).


Foreign visitorsDr. J. Feigon, University of California, Los Angeles, 1 week stay.

Dr. Kortvelyesi, University of Szeged, Hungary, 1 week stay.

Dr. Y. Nagata, Tohoku University, Sendai, Japan, 1 week stay.

CooperationsBowling Green State University, Bowling Green, Ohio, USA (R. �tefl): RNA structure and dynamics.

CERMAV Grenoble, France (J. Koča): Structural studies in carbohydrate chemistry.

Columbia University, New York, USA (J. Koča): Long distance electrostatics in molecular mechanics.

EHT Zürich, Switzerland (R. �tefl): MD simulations of DNA quadruplexes.

EMBL Heidelberg, Germany (J. Damborský): COMBINE analysis

Indiana University, Indiana, USA (L. �ídek): Protein dynamics study by NMR.

Institut de Biologie Structurale, CNRS, Grenoble, France (V. Sklenář): Development of NMR toolsto study dynamics of biopolymers.

Institute of Genetic Ecology, Tohoku University, Sendai, Japan (J. Damborský): Protein engineeringof dehalogenases

Komenský University, Bratislava, Slovakia (J. Marek): Low temperature crystallography of vanadium(V)compounds.

Memorial Sloan Kettering cancer research center, Cellular biochemistry and biophysics program, NewYork, USA (R. Fiala): Development of new NMR techniques to study structure and dynamics of biologicalmacromolecules.

81

RIVM, the Netherlands (J. Damborský): QSAR analysis

UFZ, Germany (J. Damborský): QSAR analysis

Umea University, Sweden (J. Damborský): Multivariate analysis

University Alcala, Spain (J. Damborský): COMBINE analysis

University of Antwerp, Belgium (R. Marek): NMR spectroscopy of isoquinoline alkaloids.

University of California, Los Angeles, Department of chemistry and biochemistry and Institute of molecu-lar biology, USA (V. Sklenář): Structural studies of nucleic acids using NMR spectroscopy.

University Groningen, The Netherlands (J. Damborský): Protein engineering of dehalogenases

University of Lund, Lund, Sweden (R. Fiala): Processing and analysis of relaxation data of 13C/15N labeledRNA fragments

University of Lund, Lund, Sweden (J. Marek): Protein crystallography.

University of Michigan, USA (J. Damborský): Modelling of dehalogenation for dioxins

University of Szeged, Hungary (R. Marek): N7/N9 substituted purine derivatives.

University of Utah, Salt Lake City, USA (E. Fadrná, R. �tefl): Modelling of DNA quadruplexes.

University of Western Australia, Australia (J. Damborský): Structural analysis of dehalogenases


Mgr. Jan Kmuníček � research visit, EMBL Heidelberg, Germany, 4 months.

Mgr. Michal Boháč � research visit, University of Western Australia, Perth, Australia, 1 month

Mgr. Andrea Jesenská � research visit, Tohoku University, Sendai, Japan, 3 months

Mgr. Pavla Sitková - Petrová - shared Ph.D. program, Grenoble, France, 6 months

Mgr. Richard �tefl � research visit, University of California, Los Angeles, USA, 3 months

Mgr. Jitka Vévodová � research visit, Lund University, Lund, Sweden, 8 months


Marek, J.: member of the regional (Czech and Slovak) committee of the IUCr. (International unionof crystallography)

Koča, J.: member of the scientific board of Faculty of informatics, chairman of the Brno branchof the Czech chemical society, member of the American chemical society, member of the governmentaccredit board in chemistry.

Sklenář, V.: member of the Editorial board of the Journal of magnetic resonance, Academic press San

LABORATORY OF BIOMOLECULAR STRUCTURE AND DYNAMICS

CHEMISTRY82

Diego, USA, member of the New York academy of sciences, International society of magnetic resonance �member of the council of the society, Groupement Ampere � member.

Cooperation with IndustryInpost Ltd., Uh. Hradi�tě (J.Damborský): Decontamination biotechnologies

PRIZES AWARDED TO MEMBERS AND STUDENTS

Jesenská, A.: Award of the Czechoslovak Society for Microbiology, 2000

Kmuníček, J.: III. prize, poster, Environmental Contamination in Eastern Europe

Kubíček, K.: Chemistry section prize.

Kubíček, K.: I. prize in Student scientific competition.

Prokop, Z.: I. prize, poster, Environmental Contamination in Eastern Europe

Trantírek, L.: Ernst�s award (2000), German Chemical Society

83

Laboratory of Plasma Sources for ChemicalAnalysis - Laboratory of Atomic

Spectrochemistry


Laboratory for development and research of plasma sources for chemical analysis by atomic emissionspectrometry methods (Laboratory of Plasma Sources for Chemical LPCA) has been establishedin the framework of the VS97020 project granted by the Ministry of Education and Youth of the CzechRepublic. The Laboratory provides research possibilities to graduate students in scientific programmesof chemistry and physics. During three years of existence of the Laboratory, seven Ph.D. theses have beendefended (six in physics of plasma and one in analytical chemistry). At present, seven graduate studentsof analytical chemistry are involved in research of plasma sources for atomic spectrometry.The Laboratory staff members participate also in teaching of undergraduate students of chemistryand physics on master level. Educational activities comprise the semestrial lecture and seminaron analytical chemistry for students involved in teaching career in chemistry, semestrial lectureson analytical molecular spectrometry, spectrophotometry, analytical atomic spectrometry, spectrometrywith inductively coupled plasma, plasma spectrometry, lasers in analytical chemistry, and measurementand automation. The personnel of the Laboratory is involved in laboratory exercise of analytical chemistryfor students of biology, laboratory exercise concerning the methods of chemical research, and spectrometricmethods for special exercise in analytical chemistry. Since the beginning of the Laboratory operation,15 master level students of analytical chemistry have been working on their diploma theses using atomicspectrometry instruments i.e. two ICP spectrometers, a flame-emission high-resolution spectrometer,a pulsed laser for vaporization of solid samples, and plasma-jet excitation sources).

Over the period 1998-2000, 26 original scientific papers on topics of physics of plasma and analyticalatomic spectroscopy were published in international scientific journals, 2 monographs were issued,55 contributions and 8 invited lectures were presented at scientific conferences. Since September 2000,the LPCA was incorporated in the structure of the Section of Chemistry as the academic researchand educational unit called Laboratory of Atomic Spectrochemistry. The final report of the project VS97020 was successfully defended in December 2000 and further continuation of the Laboratory isconsidered in co-operation both with the Department of Analytical Chemistry and with the PlasmachemicalLaboratory of the Department of Physical Electronics.

In the year 2000, research activities were focused on fundamental aspects of laser ablation inductivelycoupled plasma atomic emission spectrometry (LA-ICP-AES), on the La-ICP-AES analysis of tungstencarbide ceramics, steels, glass, agricultural soils. Laser ablation was coupled to flame emission spectroscopyfor the determination of elements with low excitation potentials. Research of depth-profile analysisof glass by means of laser ablation ICP-AES was conducted for Preciosa Company. Developmentof hydride generation technique was performed using ICP-AES for the determination of traceconcentrations of selenium. Research and development of the high-frequency plasma jetand the microwave plasma torch were continued in co-operation with Plasmachemical laboratory.Development and application of method for the analysis of human bones from ancient skeletal residueswere carried out for the Department of Anthropology of the Faculty of Science. Solution analysiswith ICP-AES was concentrated on the determination of elements in samples of agricultural soilsmonitoring in co-operation with the State Agricultural Institute for Supervising and Testing.

CHEMISTRY84

STRUCTURE OF LABORATORY PERSONNEL

Head:Vítězslav Otruba (Associate Prof., RNDr., CSc.)Scientific Workers:Vladimír Aubrecht (Associate Prof., RNDr., CSc.), Technical University Brno, MasarykUniversity BrnoViktor Kanický (Associate Prof., RNDr., CSc.)Vratislav Kapička (Prof., RNDr., D.Sc.)Research Workers:Pavel Krásenský (Ing.)Karel Novotný (Mgr.)Technical Assistants:Jan Mikolá� (Mgr.)Věra Stuchlíková (Ing.)Jan Pí�e (since October 2000)Secretary:Pavla Ko�elouhováPh.D. Students:Full time:Petr Musil (Mgr.)Martin �těpán (Mgr.)Jiří Machát (Mgr.)Martin Semerád (Mgr.)Markéta Va�ková (Mgr.)Eva Niedobová (Mgr.)Ale� Hrdlička (Mgr.)Lubomír Proke� (Ing.)Part time:Marie Pi�těková (RNDr.)


Diploma Theses:Nezbeda, P.: Analytical characteristics of ICP spectrometer Jobin-Yvon 170 (supervisor V. Kanický).

Semerád, M.: Spectrochemical characteristics of plasma-jet discharge (supervisor V. Kanický)

Niedobová, E.: Survey of applications of sorption of ionic associates (supervisor V. Otruba)

Va�ková, M.: Qualitative and semiquantitative analysis in inductively coupled plasma atomic emissionspectrometry (supervisor V. Otruba)

Ph.D. Thesis:Musil, P. (Mgr.): Analysis of soils by inductively coupled plasma atomic emission spectrometry(supervisor V. Otruba)


Textbooks:KOMÁREK, J. Analytical Absorption Spectrometry. MU Brno, 2000.

OTRUBA, V., �ENKÝŘ, J. Basic tasks from analytical chemistry for biologists. MU Brno, 2000.

85LABORATORY OF PLASMA SOURCES FOR CHEMICAL ANALYSIS

Scientific monographs:AUBRECHT, V., GROSS, B., and PROTASEVICH, E. T.: Spectral and equidensitometry diagnosticsof electric arc plasma. Izdatelstvo Tomskogo politechnitcheskogo universiteta, Tomsk, Russia, 1999.AUBRECHT V. and PROTASEVICH E. T.: Radiative transport of energy in SF6 arc plasma. IzdatelstvoTomskogo politechnitcheskogo universiteta, Tomsk, Russia, 2000.Scientific papers:International journals and full-paper proceedings:KANICKÝ, V., OTRUBA, V., and MERMET, J. M.: Depth profiling of tin-coated glass by laser ablationinductively coupled plasma atomic emission spectrometry with acoustic signal measurement, Fresenius J.Anal. Chem., 2000, vol. 366, no. 3, p. 228-233.KANICKÝ, V., OTRUBA, V., and MERMET, J. -M.: Analysis of tungsten carbide coatings by UV laserablation inductively coupled plasma atomic emission spectrometry, Spectrochim. Acta Part B, 2000,vol. 55, no.6, p. 575-586.KANICKÝ, V., OTRUBA, V., and MERMET, J. -M.: Analysis of tungsten carbide coatings by infraredlaser-induced argon spark with inductively coupled plasma atomic emission spectrometry, Spectrochim.Acta Part B, 2000, vol. 55, no. 10, p. 1601-1610.MUSIL, P., OTRUBA, V., KANICKÝ, V., and MERMET, J.-M.: Determination of elements in agriculturalsoils using IR laser ablation inductively coupled plasma atomic emission spectrometry, Spectrochim.Acta Part B, 2000, vol. 55, no. 11, p. 1747-1758.MUSIL, P., OTRUBA, V., KANICKÝ, V., and MERMET, J.-M.: Laser ablation inductively coupled plasmaatomic emission spectrometry � a method for determination of total elemental contents in agricultural soils,ICP Information Newsletter, 2000, vol. 26, no. 1, p. 58-59.�TĚPÁN, M., OTRUBA, V., and KANICKÝ, V.: The radio frequency high-pressure plasma jet dischargeas a source for atomic emission spectrometry, ICP Information Newsletter, 2000, vol. 26, no. 2, p. 143-144.OTRUBA, V., PIVNIČKA, J., KANICKÝ, V.: Separation and preconcentration of Cr(VI) as ion associateusing solid phase extraction, Collect. Czech. Chem. Commun., 2000, vol. 65, no. 12, p. 1848-1864.HÁJKOVÁ, J., KANICKÝ, V., OTRUBA, V.: Preconcentration and separation of gold on modified silicagel, Collect. Czech. Chem. Commun., 2000, vol. 65, no. 12, p. 1865-1874.�TĚPÁN, M., SEMERÁD, M., KANICKÝ, V., and OTRUBA, V.: The high frequency atmosphericpressure plasma-jet: Excitation source for atomic spectroscopy, 4th Czech-Russian Seminar on Project Con-tact No. 101 (98): �Electrophysical and Thermophysical Processes, in Low-Temperature Plasma�, October23-27, 2000, Brno, Contributed papers, p. 140-143.AUBRECHT, V.: Mathematical modelling of radiative heat transfer using partial characteristics.4th Czech-Russian Seminar on Project Contact No. 101 (98): �Electrophysical and ThermophysicalProcesses, in Low-Temperature Plasma�, October 23-27, 2000, Brno, Contributed papers, p. 68-85.BRABLEC, A., KAPIČKA, A., KLÍMA, M., ONDRÁČEK, Z., and SLAVÍČEK, P.: RF-dischargeapplications at atmospheric pressure, 20th Summer School and International Symposium on the Physics ofIonized Gases (20th SPIG), September 4�8, 2000, Zlatibor, Yugoslavia, Contributed papers, Part 4,p. 457�460.�ÍCHA, M., KAPIČKA, V., BRABLEC, A., KLÍMA, M., SLAVÍČEK, P., VACULÍK, R., and BEHNKE,J. F.: Plasma diagnostics of the RF torch discharge plasma-chemical system, International Symposiumon High Pressure Low temperature Plasma Chemistry HAKONE VII, September 10�13, 2000, Greifswald,Germany, Contributed papers Vol. 2, 509�512.AUBRECHT, V., BARTLOVÁ, M.: Energy Balance of Sulphur Hexafluoride And Argon Arc PlasmasWith Respect To Radiation, XIIth International Conference on Gas Discharges and their Applications,September 3-8, 2000, Glasgow, United Kingdom, Proceedings p. 50-51.

CHEMISTRY86

Other original papers:SEMERÁD, M., �TĚPÁN, M., OTRUBA, V., and KANICKÝ, V.: Plasma jet discharge for emissionspectral analysis (in Czech), Chem. Listy, 2000, vol. 94, no. 11, p. 1018-1021.

NOVOTNÝ, K., STUCHLÍKOVÁ, V., OTRUBA, V., and KANICKÝ, V.: Laser ablation for the analysisof steels by inductively coupled plasma atomic emission spectrometry, (in Czech), 20th Conference Hutníckaanalytika 2000 (Metallurgical Analysis 2000), Jasná, Low Tatras, Slovakia, April 10-14, 2000,Contributed papers, p. 47-54.

Abstracts of conference contributions:MUSIL, P., OTRUBA, V., KANICKÝ, V., and MERMET, J. -M.: Laser Ablation Inductively CoupledPlasma Atomic Emission Spectrometry - a Method for Determination of Total Elemental Contentsin Agricultural Soils, Poster WP 41, 2000 Winter Conference on Plasma Spectrochemistry, Fort Lauderdale,Florida, January 10-15, 2000, Book of abstracts, p. 219-220.

�TĚPÁN, M., OTRUBA, V., and KANICKÝ, V.: The radio frequency high pressure plasma jet discharge as a source for atomic emission spectrometry, Poster ThP 33, 2000 Winter Conference on PlasmaSpectrochemistry, Fort Lauderdale, Florida, January 10-15, 2000, Book of Abstracts, p. 304.

KANICKÝ, V., OTRUBA, V., and MERMET, J. M.: Analysis of tungsten carbide ceramicsby LA-ICP-AES, lecture, 9th Solid Sampling Spectrometry Colloquium, Merseburg, Germany, September8�12, 2000, Book of Abstracts, p. 22.

KANICKÝ V., OTRUBA V., NOVOTNÝ K., and MERMET J. M.: Analysis of Steels by LA-ICP-AES,poster, 9th Solid Sampling Symposium, Merseburg, September 8�12, 2000, Book of Abstracts, p. 42.


Grant Agency of the Czech Republic203/00/0415Responsible holder: Masaryk University Brno, Laboratory of Plasma Sources for Chemical Analysisof the faculty of Sciences. Kanický, V., Otruba, V., Novotný, K., Mikolá�, J.: The study of interactionof laser radiation with pressed powdered materials for laser ablation inductively coupled plasma atomicemission spectrometry. Special materials, ceramic powders, agricultural soils, geological samples, solidwastes will be studied with methods of atomic emission, electron and laser spectroscopy.

Ministry of Education and Youth of the Czech Republic, Programme of Intensification of ResearchatUniversitiesVS 97020Otruba, V., and co.: Laboratory of Plasma Sources for Chemical Analysis. A project of research of plasmadischarges as excitation sources for spectral analysis. Programme of postgraduate study in analyticalchemistry.


Kanický, V.: research stay (3 weeks) at Laboratoire des Sciences Analytiques, Université Claude Bernard- Lyon I, Villeurbanne, France.

Otruba, V.: research stay (3 weeks) at Laboratoire des Sciences Analytiques, Université Claude Bernard -Lyon I, Villeurbanne, France.


CooperationsUniversity of Beograd, Yugoslavia, (Prof. N. Konjevic, Kapička)

Université Claude Bernard - Lyon I, Laboratoire des Sciences Analytiques, Lyon, France (J.-M. Mermet;Kanický, Otruba).

Veterinary and Agrochemical Research Centre, Section of Ecochemistry and Spectroscopy, Tervuren,Belgium (M. Hoenig, Otruba, Kanický)

Technical University Ko�ice, Faculty of Metallurgy, Department of Chemistry, Ko�ice, Slovak republic(Prof. E. Krakovská, Otruba)

University of Vienna, Dept. of Analytical Chemistry, Division of Atomic Spectroscopy, Vienna, Austria(Prof. I. Steffan, Kanický, Otruba)

Foreign visitorsJean-Michel Mermet (Dr.), Laboratoire des Sciences Analytiques, Université Claude Bernard, Lyon I,Villeurbanne, France, one-week stay

Siepak Jerzy, (Prof., Dr.), Department of Water and Soil Analysis, Adam Mickiewicz University, Poznan,Poland, one-week stay


Petr Musil (Mgr.), Laboratoire des Sciences Analytiques, Université Claude Bernard - Lyon I, Villeurbanne,France, 1 week, granted by VS97020 project, PhD.

Jiřír Machát (Mgr.), Laboratoire des Sciences Analytiques, Université Claude Bernard - Lyon I, Villeurbanne,France, 3 months, granted by SOCRATES/ERASMUS project, PhD.

Eva Niedobová (Mgr.), Laboratoire des Sciences Analytiques, Université Claude Bernard - Lyon I,Villeurbanne, France, 3 months, granted by SOCRATES/ERASMUS project, PhD.

Pavel Nezbeda (Mgr.), University of Girona, Spain, 3 months, granted by SOCRATES/ERASMUS project.


Aubrecht, V.: Teaching at the Faculty of Science, Masaryk University and the Faculty of ElectricalEngineering, Technical University, Brno: Electrical Discharges.

Kanický, V.: Member of the Committee of the Spectroscopic Soc. of J. M. Marci, Prague; Vice-chairmanof the Working Party of Analytical Chemistry of the Czech Chemical Society; Member of the Committeeof the Regional Branch of the Czech Chemical Society; Masaryk. University. Vice-dean of the Facultyof Science.

Kapička, V.: Member of the Scientific Council of the University Ostrava and South Bohemia, ČeskéBudějovice and Biophysical Institute, Academy of Sciences of Czech Republic, Brno. Member of workinggroup of Grant Agency, Academy of Science and Grant Agency of Czech Republic. Member of the Councilfor the Postgraduate Study in Plasma Physics at the Faculty of Applied Physics, the University Plzeň,the Faculty of Mathematics and Physics, Charles University, Prague, and the Faculty of Sciences, MasarykUniversity, Brno. Member of the Council for the postgraduate study in applied physics, the Facultyof Science, Palacký University, Olomouc.

Otruba, V.: Member of the Spectroscopic Soc. of J. M. Marci, Prague.

LABORATORY OF PLASMA SOURCES FOR CHEMICAL ANALYSIS 87

Faculty of ScienceMasaryk UniversityBrno

ChemistryYEAR - BOOK 2000

Edited by Viktor Kanickýin collaboration with Vítězslav Otruba

Published in April 2001 by Masaryk University, BrnoPrinted by Grafis, v.o.s., Kyjov1st edition, 2001Number of copies 230

55-953A-2001 02/58 9/PřF

ISBN 80-210-2583-2

Documents

Year - Book 2000 · 2001-09-17 · Humic Substances Versatile Components of Plants, Soil and Water , ISBN- 0-85404-855-3/2000. POKORN`, L., GAJDO−OV`, D., HAVEL, J. ﬁS tandardﬂ