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Issue 14, 2010
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Computational enzymology

Richard Lonsdale,a   Kara E. Ranaghana  and  Adrian J. Mulholland*a  
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* Corresponding authors

a Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol, UK
E-mail: Adrian.Mulholland@bris.ac.uk
Fax: +44 (0) 117 925 1295
Tel: +44 (0) 117 928 9097

Abstract

Molecular simulations and modelling are changing the science of enzymology. Calculations can provide detailed, atomic-level insight into the fundamental mechanisms of biological catalysts. Computational enzymology is a rapidly developing area, and is testing theories of catalysis, challenging ‘textbook’ mechanisms, and identifying novel catalytic mechanisms. Increasingly, modelling is contributing directly to experimental studies of enzyme-catalysed reactions. Potential practical applications include interpretation of experimental data, catalyst design and drug development.

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Article information

https://doi.org/10.1039/B925647D
Submitted
08 Dec 2009
Accepted
22 Feb 2010
First published
08 Mar 2010
Chem. Commun., 2010,46, 2354-2372
Article type
Feature Article
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Computational enzymology

R. Lonsdale, K. E. Ranaghan and A. J. Mulholland, Chem. Commun., 2010, 46, 2354
DOI: 10.1039/B925647D

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