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 journalReview article (Academic Journal)peer-review

143 Citations (Scopus)


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 languageEnglish
Pages (from-to)3025-3038
Number of pages14
JournalChemical Society Reviews
Issue number8
Publication statusPublished - 21 Apr 2012


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


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