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WeNMR: Structural Biology on the Grid |
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| Authors: | Tsjerk A Wassenaar Marc van Dijk Nuno Loureiro-Ferreira Gijs van der Schot Sjoerd J de Vries Christophe Schmitz Johan van der Zwan Rolf Boelens Andrea Giachetti Lucio Ferella Antonio Rosato Ivano Bertini Torsten Herrmann Hendrik R A Jonker Anurag Bagaria Victor Jaravine Peter G??ntert Harald Schwalbe Wim F Vranken Jurgen F Doreleijers Gert Vriend Geerten W Vuister Daniel Franke Alexey Kikhney Dmitri I Svergun Rasmus H Fogh John Ionides Ernest D Laue Chris Spronk Simonas Jurk?a Marco Verlato Simone Badoer Stefano Dal Pra Mirco Mazzucato Eric Frizziero Alexandre M J J Bonvin |
| Affiliation: | 1. Bijvoet Center for Biomolecular Research, Faculty of Science, Utrecht University, Padualaan 8, 3584 CH, Utrecht, The Netherlands 14. Biocomputing Group, Department of Biological Sciences, University of Calgary, 2500 University Drive NW, AB T2N 1N4, Calgary, Canada 15. European Grid Infrastructure (EGI), 140 Science Park, 1098 XG, Amsterdam, The Netherlands 2. Magnetic Resonance Center, University of Florence, 50019, Sesto Fiorentino, Italy 3. Centre de RMN ?? tr??s Hauts Champs, Institut des Sciences Analytiques, Universit?? de Lyon, UMR-5280 CNRS, ENS Lyon, UCB Lyon 1, 5 rue de la Doua, 69100, Villeurbanne, France 4. Institute of Organic Chemistry and Chemical Biology and Biomolecular Magnetic Resonance Center, Goethe University Frankfurt, 60438, Frankfurt am Main, Germany 5. Institute of Biophysical Chemistry and Biomolecular Magnetic Resonance Center, Goethe University Frankfurt, 60438, Frankfurt am Main, Germany 16. Department of Structural Biology, VIB, and Structural Biology Brussels, Vrije Universiteit Brussel, Pleinlaan 2, 1050, Brussels, Belgium 6. European Bioinformatics Institute, Hinxton, Cambridge, CB10 1SD, UK 7. Protein Biophysics/IMM, Radboud University Nijmegen, Geert Grooteplein 26-28, Nijmegen, The Netherlands 8. CMBI, Radboud University Nijmegen Medical Centre, Geert Grooteplein 26-28, Nijmegen, The Netherlands 9. Department of Biochemistry, School of Biological Sciences, Henry Wellcome Building, University of Leicester, Lancaster Road, Leicester, LE1 9HN, UK 10. European Molecular Biology Laboratory, Hamburg Outstation, Notkestrasse 85, D22603, Hamburg, Germany 11. Department of Biochemistry, University of Cambridge, 80 Tennis Court Road, CB2 1GA, Cambridge, UK 12. UAB ??Spronk NMR Consultancy??, Palangos gatv? 4, 01402, Vilnius, Lithuania 13. Istituto Nazionale di Fisica Nucleare, Sez. di Padova, 35131, Padova, Italy 17. Istituto Nazionale di Fisica Nucleare, CNAF, 40127, Bologna, Italy |
| Abstract: | 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). |
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