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Details of Grant 

EPSRC Reference: EP/D000173/1
Title: Towards the Dynome: Adding a 4th Dimension to the Protein Database by Terascale Simulation
Principal Investigator: Essex, Professor JW
Other Investigators:
Laughton, Dr CA Cox, Professor SJ Sansom, Professor M
Mulholland, Professor AJ Fangohr, Professor H Sherwood, Dr P
Smith, Dr LA
Researcher Co-Investigators:
Project Partners:
University of Illinois Urbana-Champaign University of Oxford
Department: School of Chemistry
Organisation: University of Southampton
Scheme: Standard Research (Pre-FEC)
Starts: 09 May 2005 Ends: 08 May 2006 Value (£): 27,231
EPSRC Research Topic Classifications:
High Performance Computing Protein chemistry
EPSRC Industrial Sector Classifications:
No relevance to Underpinning Sectors
Related Grants:
Panel History:  
Summary on Grant Application Form
The way in which proteins move and flex is critical for their function. Unfortunately, the main experimental method for probing and determining protein structure, X-ray diffraction, provides comparatively little information on how the protein moves. Molecular dynamics computer simulations, on the other hand, are able to yield detailed information on protein dynamics that is very useful, particularly for rational drug design. In this proposal, large-scale high-performance computers will be used to simulate the dynamics of a broad range of the most important protein shapes, or folds. Studies of how specific mutations (for example, drug resistant mutations) affect the protein motions will also be performed. These simulations will take place as part of the SuperComputing 2005 scientific meeting, to demonstrate the power and importance of integrating large computing resources. Computer software to control the simulations, store their output, analyse and present the results, and select new simulations to be run, will be demonstrated. These studies are important not only for the computing community itself, but are also particularly timely because of recent development in protein X-ray structure determination. With the arrival of the Diamond Light Source in 2007, and the stated aims of the UK Structural Genomics Consortium (www.sgc.ox.ac.uk), the number of new protein structures available will increase significantly. This proposal will demonstrate how simulations may be directly linked to this experimental information, providing critical extra data on the protein dynamics.
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Further Information:  
Organisation Website: http://www.soton.ac.uk