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IntBioSim: an integrated approach to multi-level biomolecular simulations

Reference	BBS/B/16011
Principal Investigator / Supervisor	Professor Mark Sansom
Co-Investigators / Co-Supervisors	Professor Peter Coveney, Professor Jonathan Essex, Professor David Gavaghan, Professor John Gurd, Dr Steve McKeever, Professor Adrian Mulholland
Institution	University of Oxford
Department	Biochemistry
Funding type	Research
Value (£)	975,963
Status	Completed
Type	Research Grant
Start date	01/10/2004
End date	30/06/2008
Duration	45 months

Abstract

We wish to develop an integrated approach to computational systems biology spanning from chemical to cell biological simulations. This approach will be applied to a pharmaceutically important class of proteins, namely monotopic membrane-bound enzymes, e.g. cyclooxygenases and monoamine oxidase. The key e-Science objective of this project is to develop a generic framework within which to conduct multi-level biomolecular simulations. We will address two areas: (i) development of a biomolecular simulation markup language to enable a hierarchical approach to multi-level simulations; and (ii) development of approaches to computational steering and coupling simulations on heterogeneous resources to enable a hybrid approach. We will also evaluate the relative performance of hierarchical vs. hybrid approaches to multi-level biomolecular simulations in a GRID environment.

Summary

unavailable

Committee	Closed Committee - Biomolecular Sciences (BMS)
Research Topics	Systems Biology, Technology and Methods Development
Research Priority	X – Research Priority information not available
Research Initiative	Bioinformatics and E Science Programme II (BEP2) [2003-2004]
Funding Scheme	X – not Funded via a specific Funding Scheme

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