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Details of Grant 

EPSRC Reference: GR/R62052/01
Title: Computational Chemistry at the University of Nottingham
Principal Investigator: Gill, Professor PM
Other Investigators:
Besley, Professor NA Wheatley, Dr R Hirst, Professor J
Researcher Co-Investigators:
Project Partners:
University of Nottingham Workstations U K Ltd
Department: Sch of Chemistry
Organisation: University of Nottingham
Scheme: JREI
Starts: 07 May 2002 Ends: 06 May 2005 Value (£): 159,950
EPSRC Research Topic Classifications:
Gas & Solution Phase Reactions
EPSRC Industrial Sector Classifications:
Chemicals Creative Industries
Pharmaceuticals and Biotechnology
Related Grants:
Panel History:  
Summary on Grant Application Form
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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Further Information:  
Organisation Website: http://www.nottingham.ac.uk