| EPSRC Reference: |
GR/R62052/01 |
| Title: |
Computational Chemistry at the University of Nottingham |
| Principal Investigator: |
Gill, Professor PM |
| Other Investigators: |
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| Researcher Co-Investigators: |
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| Project Partners: |
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| Department: |
Sch of Chemistry |
| Organisation: |
University of Nottingham |
| Scheme: |
JREI |
| Starts: |
07 May 2002 |
Ends: |
06 May 2005 |
Value (£): |
159,950
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| EPSRC Research Topic Classifications: |
| Gas & Solution Phase Reactions |
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| EPSRC Industrial Sector Classifications: |
| Chemicals |
Creative Industries |
| Pharmaceuticals and Biotechnology |
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| Related Grants: |
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| Panel History: |
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Summary on Grant Application Form |
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Computational chemistry is expanding rapidly at the University of Nottingham, By the end of 2001, the group will comprise four members of staff and nineteen graduate students and postdoctoral associates. A wide range of studies is underway. They include the development and evaluation of new functionals, the application of quantum chemistry to the study of surfaces and spectroscopy, the development of new intermolecular potentials, QM'MM studies of ionic systems, molecular dynamics simulations of proteins, bioinformatics and cheminformatics. This research involves the development and application of the quantum chemistry package Q-Chem, including a parallel version. The simulation studies will use CHARMM, an established scalable MD code. New software is also to be written, including heterogeneous range of research, this proposal requests an 80-processor Athlon parallel system, with a mixture of SCI interconncet and fast ethernet. This combination offers optimal price performance and software will be taliored to the different environments as appropriate.
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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.nottingham.ac.uk |