A practical guide to modelling enzyme-catalysed reactions

Richard Lonsdale; Jeremy N. Harvey; Adrian J. Mulholland

doi:10.1039/c2cs15297e

A practical guide to modelling enzyme-catalysed reactions

Richard Lonsdale, Jeremy N. Harvey, Adrian J. Mulholland^*

^*Corresponding author for this work

Research output: Contribution to journal › Review article (Academic Journal) › peer-review

150 Citations (Scopus)

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.

Original language	English
Pages (from-to)	3025-3038
Number of pages	14
Journal	Chemical Society Reviews
Volume	41
Issue number	8
DOIs	https://doi.org/10.1039/c2cs15297e
Publication status	Published - 21 Apr 2012

Keywords

Animals
Biocatalysis
Cytochrome P-450 Enzyme System
Enzymes
Models, Molecular
Quantum Theory
Thermodynamics

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CCP-BioSim: Biomolecular simulation at the life sciences interface
Mulholland, A. J. (Principal Investigator)
1/10/11 → 1/10/15
Project: Research
COMPUTATIONAL BIOCHEMISTRY: PREDICTIVE MODELLING FOR BIOLOGY AND MEDICINE
Mulholland, A. J. (Principal Investigator)
1/10/08 → 1/04/14
Project: Research

Cite this

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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.",

keywords = "Animals, Biocatalysis, Cytochrome P-450 Enzyme System, Enzymes, Models, Molecular, Quantum Theory, Thermodynamics",

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AB - 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.

KW - Animals

KW - Biocatalysis

KW - Cytochrome P-450 Enzyme System

KW - Enzymes

KW - Models, Molecular

KW - Quantum Theory

KW - Thermodynamics

U2 - 10.1039/c2cs15297e

DO - 10.1039/c2cs15297e

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SP - 3025

EP - 3038

JO - Chemical Society Reviews

JF - Chemical Society Reviews

IS - 8

ER -

A practical guide to modelling enzyme-catalysed reactions

Abstract

Keywords

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Projects

CCP-BioSim: Biomolecular simulation at the life sciences interface

COMPUTATIONAL BIOCHEMISTRY: PREDICTIVE MODELLING FOR BIOLOGY AND MEDICINE

Cite this