Grid Computing Solutions for Distributed Repositories of Protein Folding and Unfolding Simulations

Authors:
Martin Swain;Vitaliy Ostropytskyy;Cândida G. Silva;Frederic Stahl;Olivier Riche;Rui M. Brito;Werner Dubitzky
Affiliations:
School of Biomedical Sciences, University of Ulster, Coleraine, Northern Ireland, UK BT52 1SA;School of Biomedical Sciences, University of Ulster, Coleraine, Northern Ireland, UK BT52 1SA;Chemistry Department, Faculty of Science and Technology, and Center for Neuroscience and Cell Biology, University of Coimbra, Coimbra, Portugal 3004-535;School of Biomedical Sciences, University of Ulster, Coleraine, Northern Ireland, UK BT52 1SA;School of Biomedical Sciences, University of Ulster, Coleraine, Northern Ireland, UK BT52 1SA;Chemistry Department, Faculty of Science and Technology, and Center for Neuroscience and Cell Biology, University of Coimbra, Coimbra, Portugal 3004-535;School of Biomedical Sciences, University of Ulster, Coleraine, Northern Ireland, UK BT52 1SA
Venue:
ICCS '08 Proceedings of the 8th international conference on Computational Science, Part III
Year:
2008

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Abstract

The P-found protein folding and unfolding simulation repository is designed to allow scientists to perform analyses across large, distributed simulation data sets. There are two storage components in P-found: a primary repository of simulation data and a data warehouse. Here we demonstrate how grid technologies can support multiple, distributed P-found installations. In particular we look at two aspects, first how grid data management technologies can be used to access the distributed data warehouses; and secondly, how the grid can be used to transfer analysis programs to the primary repositories --- this is an important and challenging aspect of P-found because the data volumes involved are too large to be centralised. The grid technologies we are developing with the P-found system will allow new large data sets of protein folding simulations to be accessed and analysed in novel ways, with significant potential for enabling new scientific discoveries.