| EPSRC Reference: |
GR/S06233/01 |
| Title: |
Beowulf Computer for Computational Chemistry Research at UCL |
| Principal Investigator: |
Price, Professor SL |
| Other Investigators: |
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| Researcher Co-Investigators: |
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| Project Partners: |
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| Department: |
Chemistry |
| Organisation: |
UCL |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
01 May 2003 |
Ends: |
30 April 2006 |
Value (£): |
124,362
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| EPSRC Research Topic Classifications: |
| Chemical Biology |
Gas & Solution Phase Reactions |
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| EPSRC Industrial Sector Classifications: |
| Pharmaceuticals and Biotechnology |
No relevance to Underpinning Sectors |
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| Panel History: |
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Summary on Grant Application Form |
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The Centre for Theoretical and Computational Chemistry (CTCC) at UCL consists of seven researchers directing their own groups. This proposal describes the urgent need for a highly-cost effective Beowulf computational facility to enable a very wide variety of calculations to be performed by members of the CTCC using modern computational chemistry methods, some of which the members of the Centre are developing. The computational studies to be carried out include quantum dynamics calculations on proteins and chemical reactions, molecular dynamics simulations of organic crystals, calculation of the electronic structure of transactinide compounds, modelling of ion exchange and structural stability of hydrated zeolites, simulation of intermediate-range order in glass-forming systems, calculations on the packing of nanotubes and amorphous surfaces, computations on the hydration of biomolecules and modelling of the effect of water on the properties of carbonate minerals.
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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: |
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