title: 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.
authors.affiliation: Centre for Computational Chemistry, University of Bristol, Cantock's Close, Bristol, BS8 1TS, UK.
authors.forename: Richard
authors.initials: R
authors.lastname: Lonsdale
authors.forename: Jeremy N
authors.initials: JN
authors.lastname: Harvey
authors.forename: Adrian J
authors.initials: AJ
authors.lastname: Mulholland
mesh_terms: D000818:Animals; D055162:Biocatalysis; D003577:Cytochrome P-450 Enzyme System / Q000737:chemistry / Q000378:metabolism; D004798:Enzymes / Q000737:chemistry / Q000378:metabolism*; D008958:Models, Molecular; D011789:Quantum Theory; D013816:Thermodynamics
chemical_list: D004798:Enzymes; D003577:Cytochrome P-450 Enzyme System