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Details of Grant 

EPSRC Reference: GR/L88665/01
Title: JREI:DEDICATED SUPERCOMPUTER FACILITY FOR COMPUTATIONAL CHEMISTRY STUDIES IN CHEM., BIOCHEM. & PHARMACY
Principal Investigator: Willock, Dr DJ
Other Investigators:
Hutchings, Professor G Gilbert, Professor I Davies, Professor PR
Researcher Co-Investigators:
Project Partners:
BNFL Fmc Technologies Ltd Johnson Matthey
Open Computers & Finance
Department: Chemistry
Organisation: Cardiff University
Scheme: JREI
Starts: 23 March 1998 Ends: 22 March 2003 Value (£): 95,000
EPSRC Research Topic Classifications:
EPSRC Industrial Sector Classifications:
Pharmaceuticals and Biotechnology Chemicals
Energy
Related Grants:
Panel History:  
Summary on Grant Application Form
The ability of computers to apply the mathematical theories of quantum mechanics and thermodynamics to chemical systems at the atomistic level has advanced by leaps and bounds in the last 10-15 years. This technology is now at the level where its application to real problems in drug design, the understanding of catalytic processes and structure determination is all pervasive. At Cardiff the applicants have been independently active in this field for several years and have already successfully applied computer simulation methods to improving the efficacy of their experimental programmes and their basic understanding of the systems under study. However, as the sophistication of the models used is increased the required computer time for many of the projects is becoming prohibitive. Accordingly we propose to overcome this problem and increase the use of simulation at Cardiff by purchasing an 8 processor parallel machine and to equip it with the software we require. With the assistance of our industrial collaborators and the JREI this will give Cardiff the improved infrastructure in this area that it needs.
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Organisation Website: http://www.cf.ac.uk