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Computational Enzymology: Insights into Enzyme Mechanism and Catalysis from Modelling

  • Chapter
Molecular Materials with Specific Interactions – Modeling and Design

Part of the book series: Challenges and Advances in Computational Chemistry and Physics ((COCH,volume 4))

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Abstract

Modern modelling methods can now give a uniquely detailed understanding of enzyme-catalysed reactions, including analysing mechanisms and identifying determinants of specificity and catalytic efficiency. A new field of computational enzymology has emerged, which has the potential to contribute significantly to structure-based design, and in developing predictive models of drug metabolism; for example, in predicting the effects of genetic polymorphisms. This review outlines important techniques in this area, including quantum chemical model studies, and combined quantum mechanics/molecular mechanics (QM/MM) methods. Some recent applications to enzymes of pharmacological interest are also covered, showing the types of problems that can be tackled, and the insight they can give

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  1. Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol BS8 1TS, UK

    Adrian J. Mulholland & Ian M. Grant

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    W. Andrzej Sokalski

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Mulholland, A.J., Grant, I.M. (2007). Computational Enzymology: Insights into Enzyme Mechanism and Catalysis from Modelling. In: Sokalski, W.A. (eds) Molecular Materials with Specific Interactions – Modeling and Design. Challenges and Advances in Computational Chemistry and Physics, vol 4. Springer, Dordrecht. https://doi.org/10.1007/1-4020-5372-X_5

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