WeNMR: Structural biology on the grid
Tsjerk A. Wassenaar
(1, 2)
,
Marc van Dijk
(1, 3)
,
Nuno Loureiro-Ferreira
(1)
,
Gijs van Der Schot
(1)
,
Sjoerd J. de Vries
(1)
,
Christophe Schmitz
(1)
,
Johan van Der Zwan
(1)
,
Rolf Boelens
(1)
,
Andrea Giachetti
(4)
,
Lucio Ferella
(4)
,
Antonio Rosato
(4, 5)
,
Ivano Bertini
(4)
,
Torsten Herrmann
(6)
,
Hendrik R.A. Jonker
(7, 8)
,
Anurag Bagaria
(9, 10)
,
Victor Jaravine
(9, 10)
,
Peter Güntert
(9, 10)
,
Jurgen F. Doreleijers
(11)
,
Wim F. Vranken
(12, 13, 14)
,
Harald Schawlbe
(7, 8)
,
Geerten W. Vuister
(15)
,
Gert Vriend
(16)
,
Daniel Franke
(17)
,
Alexey Kikhney
(17)
,
Dimitri I. Svergun
(17)
,
Rasmus H. Fogh
(18)
,
John Ionides
(18)
,
Ernest D. Laue
(18)
,
Chris Spronk
(19)
,
Simonas Jurksa
(19)
,
Marco Verlato
(20)
,
Simone Badoer
(20)
,
Stefano Dal Pra
(20, 21)
,
Mirco Mazzucato
(20)
,
Eric Frizziero
(20)
,
Alexandre M.J.J. Bonvin
(1)
1
Bijvoet Center for Biomolecular Research [Utrecht]
2 Biocomputing Group
3 EGI - European Grid Infrastructure
4 Magnetic Resonance Center
5 Department of Chemistry
6 ISA - Centre de RMN à très hauts champs
7 Center for Biomolecular Magnetic Resonance
8 Institute of Organic Chemistry and Chemical Biology
9 Institute of Biophysical Chemistry and Frankfurt Institute for Advanced Studies
10 Center for Biomolecular Magnetic Resonance
11 Protein Biophysics - Institute of Molecules and Materials
12 Department of Structural Biology
13 SBB - Structural Biology Brussels
14 EMBL-EBI - European Bioinformatics Institute [Hinxton]
15 Protein Biophysics/IMM
16 CMB
17 EMBL - European Molecular Biology Laboratory [Hamburg]
18 Dpt of Biochemistry [Cambridge]
19 UAB "Spronk NMR Consultancy"
20 Istituto Nazionale di Fisica Nucleare
21 INFN, Sezione di Bologna - Istituto Nazionale di Fisica Nucleare, Sezione di Bologna
2 Biocomputing Group
3 EGI - European Grid Infrastructure
4 Magnetic Resonance Center
5 Department of Chemistry
6 ISA - Centre de RMN à très hauts champs
7 Center for Biomolecular Magnetic Resonance
8 Institute of Organic Chemistry and Chemical Biology
9 Institute of Biophysical Chemistry and Frankfurt Institute for Advanced Studies
10 Center for Biomolecular Magnetic Resonance
11 Protein Biophysics - Institute of Molecules and Materials
12 Department of Structural Biology
13 SBB - Structural Biology Brussels
14 EMBL-EBI - European Bioinformatics Institute [Hinxton]
15 Protein Biophysics/IMM
16 CMB
17 EMBL - European Molecular Biology Laboratory [Hamburg]
18 Dpt of Biochemistry [Cambridge]
19 UAB "Spronk NMR Consultancy"
20 Istituto Nazionale di Fisica Nucleare
21 INFN, Sezione di Bologna - Istituto Nazionale di Fisica Nucleare, Sezione di Bologna
Antonio Rosato
- Fonction : Auteur
- PersonId : 762605
- ORCID : 0000-0002-5263-8386
Torsten Herrmann
- Fonction : Auteur
- PersonId : 742391
- IdHAL : torsten-herrmann
- ORCID : 0000-0003-2115-4781
Alexandre M.J.J. Bonvin
- Fonction : Auteur
- PersonId : 918243
Résumé
The WeNMR (http://www.wenmr.eu) project is a European Union funded international effort to streamline and automate analysis of Nuclear Magnetic Resonance (NMR) and Small Angle X-Ray scattering (SAXS) imaging data for atomic and near-atomic resolution molecular structures. Conventional calculation of structure requires the use of various software packages, considerable user expertise and ample computational resources. To facilitate the use of NMR spectroscopy and SAXS in life sciences the WeNMR consortium has established standard computational workflows and services through easy-to-use web interfaces, while still retaining sufficient flexibility to handle more specific requests. Thus far, a number of programs often used in structural biology have been made available through application portals. The implementation of these services, in particular the distribution of calculations to a Grid computing infrastructure, involves a novel mechanism for submission and handling of jobs that is independent of the type of job being run. With over 450 registered users (September 2012), WeNMR is currently the largest Virtual Organization (VO) in life sciences. With its large and worldwide user community, WeNMR has become the first Virtual Research Community officially recognized by the European Grid Infrastructure (EGI).