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Computational enzymology

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R. Lonsdale, K. E. Ranaghan and A. J. Mulholland, Chem. Commun., 46, (2010), 2354

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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