| EPSRC Reference: |
GR/R94060/01 |
| Title: |
ROPA: Computational investigation of the role of vibrational entropy in enzymatic catalysis |
| Principal Investigator: |
Williams, Professor I |
| Other Investigators: |
|
| Researcher Co-Investigators: |
|
| Project Partners: |
|
| Department: |
Chemistry |
| Organisation: |
University of Bath |
| Scheme: |
ROPA |
| Starts: |
01 September 2002 |
Ends: |
31 August 2004 |
Value (£): |
112,113
|
| EPSRC Research Topic Classifications: |
| Catalysis & enzymology |
Chemical Biology |
|
| EPSRC Industrial Sector Classifications: |
| Chemicals |
Pharmaceuticals and Biotechnology |
| No relevance to Underpinning Sectors |
|
|
| Related Grants: |
|
| Panel History: |
|
|
Summary on Grant Application Form |
|
The possible role of vibrational activation entropy in enzymatic catalysis will be assessed by means of computational modelling. Being large, heavy and floppy, enzymes possess an abundance of entropy-rich, low-frequency vibrational modes; changes affecting these as between a Michaelis complex and a transition state could contribute significantly to AS$. The signal-filtering technology of the FOCUS code will be applied to molecular dynamics trajectories computed for enzyme-substrate complexes and transition states obtained by means of hybrid quantum-mechanical/molecular mechanical methods using the GRACE, DYNAMO and CHARMM codes. Enzymes to be studied will include lactate dehydrogenase, chorismate mutase, and a small glycosidase.
|
|
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.bath.ac.uk |