EPSRC logo

Details of Grant 

EPSRC Reference: GR/M76003/01
Title: DYNAMIC SIMULATION OF METALLOPROTEIN STRUCTURE AND FUNCTION
Principal Investigator: Deeth, Professor R
Other Investigators:
Researcher Co-Investigators:
Project Partners:
Department: Chemistry
Organisation: University of Warwick
Scheme: Standard Research (Pre-FEC)
Starts: 29 September 2000 Ends: 28 September 2003 Value (£): 48,129
EPSRC Research Topic Classifications:
Chemical Biology
EPSRC Industrial Sector Classifications:
Pharmaceuticals and Biotechnology No relevance to Underpinning Sectors
Related Grants:
Panel History:  
Summary on Grant Application Form
The only viable approach for computer simulations of biomolecules is Molecular Mechanics/Molecular Dynamics (MM/MD). However, there is a dearth of suitable Force Field (FF) parameters for metalloproteins, particularly for electronically difficult metals like d9 Cu (II). The important structural and energetic effects of the d electrons are ignored in current protein FFs. This proposal will remedy this deficiency by incorporating our novel Ligand Field/MM methodology6 into DL_POLY (or its sister DL PROTEIN), the MD code developed through CCP5, and CHARMM, developed by Professor Martin Karplus, Harvard University. Neither program presently has any significant TM-modelling capability.
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: http://www.warwick.ac.uk