EPSRC logo

Details of Grant 

EPSRC Reference: GR/S06233/01
Title: Beowulf Computer for Computational Chemistry Research at UCL
Principal Investigator: Price, Professor SL
Other Investigators:
Lewis, Dr D Clary, Professor Sir D Kaltsoyannis, Professor N
Wilson, Dr M Wright, Professor K Van Mourik, Dr T
Researcher Co-Investigators:
Project Partners:
Department: Chemistry
Organisation: UCL
Scheme: Standard Research (Pre-FEC)
Starts: 01 May 2003 Ends: 30 April 2006 Value (£): 124,362
EPSRC Research Topic Classifications:
Chemical Biology Gas & Solution Phase Reactions
EPSRC Industrial Sector Classifications:
Pharmaceuticals and Biotechnology No relevance to Underpinning Sectors
Related Grants:
Panel History:  
Summary on Grant Application Form
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.
Key Findings
This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
Potential use in non-academic contexts
This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
Impacts
Description This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
Summary
Date Materialised
Sectors submitted by the Researcher
This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
Project URL:  
Further Information:  
Organisation Website: