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Details of Grant 

EPSRC Reference: GR/R97207/01
Title: e-Science Technologies in the Simulation of Complex Materials
Principal Investigator: Catlow, Professor R
Other Investigators:
Finkelstein, Professor A Allan, Dr R Kleese van Dam, Mrs K
Emmerich, Professor W Allan, Dr A Bell, Dr R
Price, Professor SL Slater, Professor B
Researcher Co-Investigators:
Project Partners:
AVANTIUM TECHNOLOGIES B.V. BT GlaxoSmithKline plc (GSK)
IBM
Department: Davy Faraday Research Laboratory
Organisation: Royal Institution of Great Britain
Scheme: Standard Research (Pre-FEC)
Starts: 01 August 2002 Ends: 31 January 2006 Value (£): 790,873
EPSRC Research Topic Classifications:
Artificial Intelligence Chemical Structure
Networks & Distributed Systems
EPSRC Industrial Sector Classifications:
Manufacturing Pharmaceuticals and Biotechnology
Information Technologies Communications
Creative Industries
Related Grants:
Panel History:  
Summary on Grant Application Form
A combination of novel computational and computer science methodologies and teams will develop GRID e-Science technologies to deliver new simulation solutions to problems and fields relating to combinatorial materials science and polymorph prediction. The project will exploit the latest developments in scientific simulation methodologies (both electroni structure and forcefield based) and hardware ranging from desktop to HPC. It will establish a field tested integrated data an, computing e-Science infrastructure customised for these key areas of current materials science. This infrastructure wil among others, enable the automatic submission of simulations triggered by the identification of knowledge gaps in the databas in response to user queries. Furthermore, the automatic integration of experimental and computational results for screenin applications will be supported. The project will interact strongly with other e-Science initiatives, especially the Reality Grid.Direct interactions and collaboration with both UK and European industry will be an essential feature of the project, wit technology transfer being one of the project's central aims.
Key Findings
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Summary
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Further Information:  
Organisation Website: http://www.rigb.org