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MacSpartanMacSpartan

A Tutorial on intended as a general reference to use of the MacSpartan. This tutorial provides a brief overview describes in detail the various features and functions available in building the molecular structure of a chemical.

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Wavefunction: MacSpartan ProWavefunction: MacSpartan Pro

Press Release: Wavefunction: MacSpartan ProPress Release: Wavefunction: MacSpartan Pro

MacSpartan Pro is a molecular modeling product which offers access to the same computational methods and graphics MacSpartan Pro is a molecular modeling product which offers access to the same computational methods and graphics tools once available only from expensive UNIX based workstations. Versatile and easy to use, MacSpartan Pro allows:tools once available only from expensive UNIX based workstations. Versatile and easy to use, MacSpartan Pro allows:

•Construct complex organic, organometallic and inorganic molecules. Obtain transition states from an extensive reaction Construct complex organic, organometallic and inorganic molecules. Obtain transition states from an extensive reaction database. Interactive dialogs oversee all aspects of the calculation. database. Interactive dialogs oversee all aspects of the calculation.

•Display multiple model styles, calculated properties, volumes and surface areas, dipole moments, and atomic charges. Display multiple model styles, calculated properties, volumes and surface areas, dipole moments, and atomic charges. Present dramatic 3D isosurface and 2D slice displays of electron densities, spin densities, electrostatic and polarization Present dramatic 3D isosurface and 2D slice displays of electron densities, spin densities, electrostatic and polarization potentials, and molecular orbital. Color coded property displays let you map properties onto an isosurface. potentials, and molecular orbital. Color coded property displays let you map properties onto an isosurface.

•Perform calculations with a wide range of computational methods including molecular mechanics (SYBYL, MMFF), Perform calculations with a wide range of computational methods including molecular mechanics (SYBYL, MMFF), semi-empirical (AM1, PM3 including parameters for transition metals, MNDO, MNDO/d, AM1-SM5.4), ab initio semi-empirical (AM1, PM3 including parameters for transition metals, MNDO, MNDO/d, AM1-SM5.4), ab initio Hartree-Fock, MP2), and density functional (SVWN, BP86 and pBP86). Hartree-Fock, MP2), and density functional (SVWN, BP86 and pBP86).

•Perform tasks including coordinate driving to simulate chemical reactions, conformation searching, calculation of heats Perform tasks including coordinate driving to simulate chemical reactions, conformation searching, calculation of heats of formation or strain energies, determination of equilibrium and transition-state geometries, and evaluation of normal-of formation or strain energies, determination of equilibrium and transition-state geometries, and evaluation of normal-mode vibration frequencies. mode vibration frequencies.

•General Information: General Information:

•Wavefunction was founded in 1991 to promote the ongoing development of molecular modeling in the academic and Wavefunction was founded in 1991 to promote the ongoing development of molecular modeling in the academic and industrial chemistry communities. President and founder Dr. Warren J. Hehre is committed to this vision. "Our goal is to industrial chemistry communities. President and founder Dr. Warren J. Hehre is committed to this vision. "Our goal is to create software and publications that will bring computation into the mainstream chemistry community. "MacSpartan Pro create software and publications that will bring computation into the mainstream chemistry community. "MacSpartan Pro is a tremendous tool for that chemist."is a tremendous tool for that chemist."

For additional information, contact

Wavefunction, Inc.

sales@wavefun.com

(949) 955-2120

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Chemicals to ModelChemicals to Model

The following are Stick diagram of Chemical compounds that will be build using the MacSpartan Software.

O

HO

OH

CH3

OH

Prostaglandin

C

O

NH

C CH3O

OH

Acetaminophen

C

OHO

O CCH3

O

Acetylsalicyclic acid(Aspirin)

CH

CH3C

OHO

CH2

CHH3C CH3

Ibuprofen

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QuickTime TutorialQuickTime Tutorial

A QuickTime Movie on the building of Ibuprofen molecular structure using MacSpartan

Start Here

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The MacSpartan FolderThe MacSpartan Folder

Begin MacSpartan by searching the location of the software on the hard drive. Launch the program by double clicking on the MacSpartan Plus icon.

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MacSpartan Opening ScreenMacSpartan Opening Screen

Upon Launching MacSpartan the opening screen is a blank palette. Move the cursor to file and drag down to “New”.

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MacSpartan Builder MenuMacSpartan Builder Menu

The builder menu shows the Entry, Expert and Peptide mode.

The structure of Ibuprofen is provide to provide a template to build the structure.

For the structure of Ibuprofen the Ring is constructed first.

CH

CH3C

OHO

CH2

CHH3C CH3

Ibuprofen

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MacSpartan: Ibuprofen Ring and MethylMacSpartan: Ibuprofen Ring and Methyl

The rings and the methyl group of Ibuprofen is first build

CH

CH3C

OHO

CH2

CHH3C CH3

Ibuprofen

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MacSpartan: Ibuprofen carbonyl and hydroxylMacSpartan: Ibuprofen carbonyl and hydroxyl

Using the Entry menu the different type of carbons are attached to the main structure.

CH

CH3C

OHO

CH2

CHH3C CH3

Ibuprofen

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MacSpartan: Ibuprofen, Completing the StructureMacSpartan: Ibuprofen, Completing the Structure

The complete structure of ibuprofen is complete.

CH

CH3C

OHO

CH2

CHH3C CH3

Ibuprofen

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MacSpartan: Ibuprofen Minimizing the StructureMacSpartan: Ibuprofen Minimizing the Structure

Upon completing the building of the compound, the minimizing function is used to optimize the seek the most stable configuration for the compound.

CH

CH3C

OHO

CH2

CHH3C CH3

Ibuprofen

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MacSpartan: Ibuprofen DisplayedMacSpartan: Ibuprofen Displayed

Finally the builder menu is exit the structure is saved and the stick diagram of ibuprofen is displayed.

CH

CH3C

OHO

CH2

CHH3C CH3

Ibuprofen

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MacSpartan: Ibuprofen different ViewMacSpartan: Ibuprofen different View

Using the view menu, different view modes of ibuprofen can be displayed.

CH

CH3C

OHO

CH2

CHH3C CH3

Ibuprofen

Ball and Stick

Stick Model

Wire Model tube Ball and wire

Space Filling

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MacSpartan: Your assignmentMacSpartan: Your assignmentCreate the following structure using MacSpartan and Save these in your folder.

C

OHO

O CCH3

O

CH

CH3C

OHO

CH2

CHH3C CH3

NH

C CH3O

OH

O

HO

OH

HO

CH3

OH

N

OH O

N

OH

O

N

OO

O

N

CH3

OH

C

OO CH3

C

O

N

N N

NH3C

CH3

CH3

O

O

N

N

CH3

CH3

O

OH

H3C

H3C

N

CO

O

CH3

N

CO

C C OH

CH3

NCH3

O

H

H

H

H

H

O

H3C C O

O

CH3C

Heroin

Cocaine

CH3CH3

CH3

Codeine

Nicotine

Acetylsalicyclic acid(Aspirin)

Acetaminophen

Morphine

Caffine

Meperidine(Demerol)

1-me-4-ph-1,2,3,6-tetrahydropyridineMPTP

1-me-4-ph-4-propionoxypiperidineMPPP

Ethanol

Ibuprofen

H3C

Prostaglandin

C

O

TetrahydrocannabinolTHC

N

OH3C

OH3C

OH3C

NH2

CH3

N

HO

CH2

N

HO

HO

N

C N

HN

CH2 CH3

CH3O

OO

O

CCH2

H

CH2 CH3

O

O

CH3

O

OH

H3C

H3C

N

CO

O

CH3N

CO

CH3NCH3

O

Lysergic acid diethylamide(LSD)

Oxycodone(percodan)

Naloxone

Mescaline

Tetrahydrocannabinol(act. ingredient in marijuana)

MPTP

O

CH2 C N

CH2

OH

CH3

H

MPPP

Extasy or MDMACH3

Phencyclidine(PCP)

Meperidine