BioSimGrid: A distributed database for the storage and analysis of biomolecular computer simulations

COMP 12

Jonathan W Essex, jwe1@soton.ac.uk1, Stuart E Murdock, s.e.murdock@soton.ac.uk1, Robert J Gledhill1, Kaihsu Tai, kaihsu@biop.ox.ac.uk2, Muan Hong Ng, MuanHong.Ng@soton.ac.uk3, Steve Johnston, s.j.johnston@soton.ac.uk3, Bing Wu, bing@biop.ox.ac.uk4, Hans Fangohr, h.fangohr@soton.ac.uk3, Paul Jeffreys, paul.jeffreys@oucs.ox.ac.uk4, Simon Cox, s.j.cox@soton.ac.uk3, and Mark S. P. Sansom, mark@biop.ox.ac.uk2. (1) School of Chemistry, University of Southampton, Highfield, Southampton, SO17 1BJ, United Kingdom, (2) Department of Biochemistry, University of Oxford, South Parks Road, Oxford, OX1 3QU, United Kingdom, (3) e-Science Centre, University of Southampton, Highfield, Southampton, SO17 1BJ, United Kingdom, (4) e-Science Centre, University of Oxford, 13 Banbury Road, Oxford, OX2 6NN, United Kingdom
BioSimGrid aims to deliver a biomolecular simulation data repository to enable more efficient storage, access, exchange and analysis of biomolecular simulation data. The project seeks to exploit the concepts of the Grid, where large computational and data resources are made available to users in a highly accessible manner. The ability to submit, search, query, retrieve, and post-process biomolecular simulation data in a uniform way is important for allowing more efficient data sharing. In this presentation, the design and operation of the current version of the software will be described, and future extensions outlined. The application of BioSimGrid to the comparative analysis of a number of protein simulations (acetylcholinesterase with bacterial outer-membrane phospholipase, and a number of mutants of the prion protein with each other) will also be presented.
 

General Oral - Molecular Mechanics and Simulation
8:10 AM-12:10 PM, Sunday, 13 March 2005 Convention Center -- Room 7A, Oral

Division of Computers in Chemistry

The 229th ACS National Meeting, in San Diego, CA, March 13-17, 2005