Issue 8, 2012

A practical guide to modelling enzyme-catalysed reactions

Abstract

Molecular modelling and simulation methods are increasingly at the forefront of elucidating mechanisms of enzyme-catalysed reactions, and shedding light on the determinants of specificity and efficiency of catalysis. These methods have the potential to assist in drug discovery and the design of novel protein catalysts. This Tutorial Review highlights some of the most widely used modelling methods and some successful applications. Modelling protocols commonly applied in studying enzyme-catalysed reactions are outlined here, and some practical implications are considered, with cytochrome P450 enzymes used as a specific example.

Graphical abstract: A practical guide to modelling enzyme-catalysed reactions

Article information

Article type
Tutorial Review
Submitted
04 Nov 2011
First published
26 Jan 2012
This article is Open Access

Chem. Soc. Rev., 2012,41, 3025-3038

A practical guide to modelling enzyme-catalysed reactions

R. Lonsdale, J. N. Harvey and A. J. Mulholland, Chem. Soc. Rev., 2012, 41, 3025 DOI: 10.1039/C2CS15297E

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