e-NMR (RI-213010) is funded by the European Commission under the Research Infrastructure Programme

www.e-nmr.eu

The e-NMR project:deploying and unifying the NMR

e-Infrastructure in System Biology

October 2009

Marco Verlato

e-NMR (RI-213010) is funded by the European Commission under the Research Infrastructure Programme

www.e-nmr.eu

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Deploying and unifying the NMR e-Infrastructure in System Biology

An e-infrastructure funded by the European Commission

• Project type: I3• Duration: 3 years• End date: October 31st, 2010• Total budget: 2.766.650 €• Funding from the EC: 2.050.000 €• Total funded effort: 27 person-years• Related EC-funded projects: EU-NMR, NMR-Life

e-NMR (RI-213010) is funded by the European Commission under the Research Infrastructure Programme

www.e-nmr.eu

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Coordinator: Harald Schwalbe, University of Frankfurt

Johann Wolfgang Goethe Universität Frankfurt am Main, GermanyCenter for Biomolecular Magnetic Resonance (BMRZ)

University of Florence, Italy Magnetic Resonance Center (CERM)

Subcontractor: Spronk NMR Consultancy, Vilnius, Lithuania

Utrecht University, The NetherlandsBijvoet Center for Biomolecular Research

European Bioinformatics Institute, Hinxton, UK

Istituto Nazionale di Fisica Nucleare , Italy

Project Participants

e-NMR (RI-213010) is funded by the European Commission under the Research Infrastructure Programme

www.e-nmr.eu

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Objectives

• Deploy and support an interoperable Grid infrastructure at the three NMR infrastructures to be later integrated with EGEE

• Assess the state-of-the-art in computational bio-NMR and promote knowledge and spreading of best computational practices

• Identify and promote a sustainable NMR technical framework for e-Science

• Develop an integrated e-NMR computational platform

e-NMR (RI-213010) is funded by the European Commission under the Research Infrastructure Programme

www.e-nmr.eu

Structural Biology on the GRID

• Function and Mechanism of Action

• Design of Experiments

• Understand Effects of Mutations

• Drug Design

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e-NMR (RI-213010) is funded by the European Commission under the Research Infrastructure Programme

www.e-nmr.eu

NMR: Nuclear Magnetic Resonance

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e-NMR (RI-213010) is funded by the European Commission under the Research Infrastructure Programme

www.e-nmr.eu

NMR data processing

• Many programs

• Expertise required

• Demanding in terms of CPU and data storage

e-NMR (RI-213010) is funded by the European Commission under the Research Infrastructure Programme

www.e-nmr.eu

From GRID application to Web service

GRIDUser InterfaceServer

e-NMR (RI-213010) is funded by the European Commission under the Research Infrastructure Programme

www.e-nmr.eu

e-NMR portal security

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e-NMR (RI-213010) is funded by the European Commission under the Research Infrastructure Programme

www.e-nmr.eu

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http://gridice-enmr.cerm.unifi.it/site/site.php

e-NMR gridICE snapshot

e-NMR (RI-213010) is funded by the European Commission under the Research Infrastructure Programme

www.e-nmr.eu

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> 370k jobs

> 109 NWT.years

Accounting

e-NMR (RI-213010) is funded by the European Commission under the Research Infrastructure Programme

www.e-nmr.eu

12

INFN activities in e-NMR

• INFN is responsible of the Work Package 2, which aims to:– deploy at the 3 NMR sites the gLite grid services– establish the e-NMR Grid Operation Centre (GOC) for management,

control and support of the infrastructure– certify and integrate in e-NMR the newly developed JRA-WP3

components

• 2 FTEs funded (3,65 persons) + myself unfunded:S.Dalpra (Jun’08-Apr’10) + E.Frizziero +65%*S.Traldi (May’08-Apr’10) + P.Solagna (Oct’08-Apr’10) + M.Verlato (uf)

• 5 deliverables under INFN responsibility before end of the project:– D2.4: Report on e-NMR towards integration with EGEE– PM27

(Jan’10)– D3.7: Updated RFE of gLite to support bio-NMR applications– PM30

(Apr’10)– D2.6: 2nd Assessment of e-NMR infrastructure and GOC report –

PM33 (Jul’09)– D2.7: New components’ integration and deployment updated report

– PM36 (Oct’10)– D2.5: Final report on e-NMR grid – PM36 (Oct’10)

e-NMR (RI-213010) is funded by the European Commission under the Research Infrastructure Programme

www.e-nmr.eu

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Plans for 2010• Operations:

– To support e-NMR extension to South African Grid

• Application support/gridification– To implement a user friendly web interface for Data Management (e.g. DMS Web

Manager)– To implement data encryption (e.g. gLite EDS)

• From 1/11/2010 possible extension to WeNMR (INFRA-2010-1.2.3-Virtual Research Communities – to be submitted by 24/11/2009)

• Requests for 2010:– Missioni Interne: 2 k€ per workshop e annual meeting nel I e II

sem.– Missioni Estere:

• 2.5 k€ per partecipazione EGEE UF'10 nel I sem.• 8k€ per developers meeting, Evento EGI'10 e Final Review nel II

sem.• 2k€ di consumo per allestimento stand di progetto agli eventi EGEE

UF'10 e EGI'10.

Total = 14,5 k€