| 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: |
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| Researcher Co-Investigators: |
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| Project Partners: |
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| Department: |
Chemistry |
| Organisation: |
Cardiff University |
| Scheme: |
JREI |
| Starts: |
23 March 1998 |
Ends: |
22 March 2003 |
Value (£): |
95,000
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| EPSRC Research Topic Classifications: |
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| EPSRC Industrial Sector Classifications: |
| Chemicals |
Pharmaceuticals and Biotechnology |
| Energy |
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| Panel History: |
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Summary on Grant Application Form |
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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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Key Findings |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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Potential use in non-academic contexts |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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Impacts |
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| Description |
This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk |
| Summary |
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| Date Materialised |
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Sectors submitted by the Researcher |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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| Project URL: |
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| Further Information: |
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| Organisation Website: |
http://www.cf.ac.uk |