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Details of Grant 

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.
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Organisation Website: http://www.bath.ac.uk