Protein dynamics and enzyme catalysis: insights from simulations

John D McGeagh, Kara E Ranaghan, Adrian J Mulholland

Research output: Contribution to journalArticle (Academic Journal)peer-review

79 Citations (Scopus)


The role of protein dynamics in enzyme catalysis is one of the most active and controversial areas in enzymology today. Some researchers claim that protein dynamics are at the heart of enzyme catalytic efficiency, while others state that dynamics make no significant contribution to catalysis. What is the biochemist - or student - to make of the ferocious arguments in this area? Protein dynamics are complex and fascinating, as molecular dynamics simulations and experiments have shown. The essential question is: do these complex motions have functional significance? In particular, how do they affect or relate to chemical reactions within enzymes, and how are chemical and conformational changes coupled together? Biomolecular simulations can analyse enzyme reactions and dynamics in atomic detail, beyond that achievable in experiments: accurate atomistic modelling has an essential part to play in clarifying these issues. This article is part of a Special Issue entitled: Protein Dynamics: Experimental and Computational Approaches.

Original languageEnglish
Pages (from-to)1077-92
Number of pages16
JournalBiochimica et Biophysica Acta (BBA) - Proteins and Proteomics
Issue number8
Publication statusPublished - Aug 2011


  • Biocatalysis
  • Enzymes
  • Models, Molecular
  • Molecular Dynamics Simulation
  • Protein Conformation
  • Proteins
  • Quantum Theory


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