INFN Grid - Referee meeting Bologna, 21 April 2008 The e-NMR project: deploying and unifying the NMR e-Infrastructure in System Biology Marco Verlato www. e-nmr. eu e-NMR (RI-213010) is funded by the European Commission under the Research Infrastructure Programme
e-NMR ID Card • • “The main objective of this project is to optimise and extend the use of the NMR Research Infrastructures of EU-NMR through the implementation of an e. Infrastructure in order to provide the European biomolecular NMR user community with a platform integrating and streamlining the computational approaches necessary for biomolecular NMR data analysis” Related EC projects: EU-NMR and NMR-Life • Start/end date: 01/11/2007 – 31/10/2010 • Budget: 2050 k€ (465. 9 k€ for INFN) • Participants: BMRZ (Univ. of Frankfurt, Germany), CIRMMP (Univ. of Florence, Italy), BCBR (Univ. of Utrecht, the Netherlands) and INFN • Activities (INFN/Total = 73/324 PMs): – – NA-WP 0: Management (3/24) NA-WP 1: Monitoring, standardization and outreach (18/64) SA-WP 2: e-NMR Grid deployment & operations (22/52) JRA-WP 3: design & development of e-NMR Grid platform (30/184) www. e-nmr. eu e-NMR (RI-213010) is funded by the European Commission under the Research Infrastructure Programme 2
e-NMR platform NMR raw data processing Assignment & Bookkeeping Graphics Backbone Side-chains Sparky Autoassign Garant PROSIAS Data analysis / restraints generation NOEs Dihedral angles RDCs Relaxation data Paramagnetic data Nmr. Pipe NMRView MARS … Pistachio CYANA CANDID RECOORD Pistachio ASCAN … … PECAN … Hydro. NMR CNS ARIA ABACUS Xplor-NIH RADAR … HADDOCK Modelling of biomolecular complexes Structure validation … CCPN Analysis Match Cara QUEEN AQUA Talos CSI Pales Module TENSOR 2 Model. Free Curvefit … PARA restraints toolkit Structure calculations / automated NOE assignment Computation engines Automated procedures Azara CCPN Format. Converter e-NMR GRID, EGEE, … Top. Spin/Xwin. NMR Procheck DNA/RNA toolkit Whatcheck PSVS … www. e-nmr. eu e-NMR raw PDB BMRB and processed e-NMR (RI-213010) is funded by the European Commission under the Research Infrastructure Programme data storage 3
INFN activities in e-NMR • INFN is responsible of the Work Package 2, which aims to: – deploy at the 3 NMR sites the g. Lite 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-WP 3 components • 5 deliverables under INFN responsibility, starting from PM 12 • 2 FTEs funded + 1 pers. unfunded: S. Dalpra (giu. 08 -oct. 10) + E. Frizziero, P. Solagna, 65%*S. Traldi (mag. 08 -apr. 10) + M. Verlato (uf) • Main INFN activities carried out so far: – CIRMMP attendance at INFN training in Martina Franca – Participation at kick-off meeting, 2 developers meeting and 1 training meeting – setting up of enmr. eu VO – supporting core g. Lite services deployment at CIRRMP – supporting g. Lite resources deployment at BMRZ and BCBR www. e-nmr. eu e-NMR (RI-213010) is funded by the European Commission under the Research Infrastructure Programme 4
Plans for 2008 • Supporting operations with monitoring (grid. ICE, SAM), accounting (DGAS), repository, ticketing system, … • Application support/gridification, middleware development for e-NMR, e. g. : – Bio-NMR applications from Genius portal – G-DSE Cream based for accessing the “e-NMR Database” • Travel expenses in 2007: – ME: 1800 € (kick-off x 1 @ Frankfurt, WP meeting x 1 @Utrecht) • Requests for 2008: – MI: 1600 € (2 meetings/training x 1 done @Firenze + other 2 meetings x 3 before end 2008) – ME=4000 € (2 meetings/workshops x 2) Total = 5, 6 k€ www. e-nmr. eu e-NMR (RI-213010) is funded by the European Commission under the Research Infrastructure Programme 5
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