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The e-NMR project: deploying and unifying the NMR e-Infrastructure in System Biology

October 2009. The e-NMR project: deploying and unifying the NMR e-Infrastructure in System Biology. Marco Verlato. Deploying and unifying the NMR e-Infrastructure in System Biology. An e-infrastructure funded by the European Commission Project type: I3 Duration: 3 years

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The e-NMR project: deploying and unifying the NMR e-Infrastructure in System Biology

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  1. October 2009 The e-NMR project:deploying and unifying the NMR e-Infrastructure in System Biology Marco Verlato

  2. 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

  3. Project Participants 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

  4. 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

  5. Structural Biology on the GRID • Function and Mechanism of Action • Design of Experiments • Understand Effects of Mutations • Drug Design

  6. NMR: Nuclear Magnetic Resonance

  7. NMR data processing • Many programs • Expertise required • Demanding in terms of CPU and data storage

  8. From GRID application to Web service GRID Server User Interface

  9. e-NMR portal security

  10. e-NMR gridICE snapshot http://gridice-enmr.cerm.unifi.it/site/site.php

  11. Accounting > 370k jobs > 109 NWT.years

  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)

  13. 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€

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