WeNMR: Structural Biology on the Grid

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...

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Bibliographic Details
Published in:Journal of grid computing 2012-12, Vol.10 (4), p.743-767
Main Authors: Wassenaar, Tsjerk A., van Dijk, Marc, Loureiro-Ferreira, Nuno, van der Schot, Gijs, de Vries, Sjoerd J., Schmitz, Christophe, van der Zwan, Johan, Boelens, Rolf, Giachetti, Andrea, Ferella, Lucio, Rosato, Antonio, Bertini, Ivano, Herrmann, Torsten, Jonker, Hendrik R. A., Bagaria, Anurag, Jaravine, Victor, Güntert, Peter, Schwalbe, Harald, Vranken, Wim F., Doreleijers, Jurgen F., Vriend, Gert, Vuister, Geerten W., Franke, Daniel, Kikhney, Alexey, Svergun, Dmitri I., Fogh, Rasmus H., Ionides, John, Laue, Ernest D., Spronk, Chris, Jurkša, Simonas, Verlato, Marco, Badoer, Simone, Dal Pra, Stefano, Mazzucato, Mirco, Frizziero, Eric, Bonvin, Alexandre M. J. J.
Format: Article
Language:English
Subjects:
Analytical chemistry
Biology
Chemical Sciences
Communities
Computational grids
Computer Science
Consortia
Infrastructure
Life sciences
Management of Computing and Information Systems
Mathematical analysis
Molecular structure
NMR
NMR spectroscopy
Nuclear magnetic resonance
or physical chemistry
Processor Architectures
Resonance scattering
Small angle X ray scattering
Theoretical and
User interfaces
User Interfaces and Human Computer Interaction
Virtual organization
Websites
X ray imagery
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Summary: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).
ISSN:1570-7873
1572-9184
DOI:10.1007/s10723-012-9246-z