| 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: |
|
| 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 |