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Issue 14, 2010
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Computational enzymology

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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.

Graphical abstract: Computational enzymology

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Article information

08 Dec 2009
22 Feb 2010
First published
08 Mar 2010

Chem. Commun., 2010,46, 2354-2372
Article type
Feature Article

Computational enzymology

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

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