Details of Grant 

EPSRC Reference:	GR/M34799/01
Title:	JREI: COMPUTATIONAL CHEMISTRY OF MOLECULES, MATERIALS AND ENZYMES
Principal Investigator:	Allan, Professor NL
Other Investigators:	Cosgrove, Professor T Mulholland, Professor AJ Balint-Kurti, Professor G van Duijneveldt, Dr JS
Researcher Co-Investigators:
Project Partners:	Molecular Reflections Inc SGI
Department:	Chemistry
Organisation:	University of Bristol
Scheme:	JREI
Starts:	31 March 1999	Ends:	30 March 2002	Value (£):	149,500
EPSRC Research Topic Classifications:	Biological & Medicinal Chem. Catalysis & Applied Catalysis Materials Characterisation
EPSRC Industrial Sector Classifications:	No relevance to Underpinning Sectors
Related Grants:
Panel History:
Summary on Grant Application Form
We propose a wide range of interdisciplinary studies to develop the use of computational chemistry for complex problems in electronic structure theory, chemical physics, materials science and biochemistry:+ Thermal and electronic properties of materials, including disordered systems+ Polymer and colloid dynamics and structure, including simulation of polymers at interfaces and inclusion compounds+ Photodissociation, reactive scattering dynamics, and molecular electronic structure theory with applications to combustion dynamics and astrophysics+ Simulation of enzyme catalysis+ Structure, dynamics, and phase transitions in colloidal suspensions and liquid crystalsVirtually all these projects are industrially relevant, or potentially so. Our ability to apply computational chemistry to realistic, complex systems is severely limited by inadequate computer resources. The collaborations with industry aim to demonstrate the power of the novel methods developed at Bristol, pushing the requested computer resources to their limits and tackling important scientific and technological problems. So far only the pharmaceutical industry has significantly exploited computational chemistry; a further objective is to show how it may be applied far more extensively, opening up new markets. A Centre for Applied Computational Chemistry will be established with Silicon Graphics and MSI (the leading commercial supplier of molecular modelling software) to implement these objectives.
Key Findings
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Potential use in non-academic contexts
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Organisation Website:	http://www.bris.ac.uk