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Enzyme Dynamics and Catalysis: Insights from Simulations

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Kinetics and Dynamics

Part of the book series: Challenges and Advances in Computational Chemistry and Physics ((COCH,volume 12))

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Abstract

Molecular modelling and simulation are making increasingly important contributions to the study of the structure and function of biological macromolecules. An area of particular current interest and debate is that of enzyme catalysis, and the role of protein dynamics in enzyme-catalysed reactions. Simulations allow enzyme catalytic mechanisms and protein dynamics to be investigated at the atomic level (e.g. with combined quantum mechanics/molecular mechanics (QM/MM) calculations and atomistic molecular dynamics simulations). This level of detailed analysis is beyond what is currently possible in experiments for reactions in enzymes, and simulations therefore have a crucial role to play in testing hypotheses and aiding in the interpretation of experimental data. Biomolecular simulations will therefore be crucial in resolving current controversies about the role of protein dynamics in enzyme catalysis. In this chapter we describe some recent simulations which have contributed to an understanding of enzyme mechanism, dynamics and function.

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Authors and Affiliations

  1. Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol, BS8 1TS, UK

    John D. McGeagh & Adrian J. Mulholland

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  1. John D. McGeagh
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  2. Adrian J. Mulholland
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Correspondence to John D. McGeagh .

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Editors and Affiliations

  1. Inst. Applied Radiation Chemistry, Dept. Chemistry, Technical University of Lodz, Zeromskiego 116, Lodz, 90-924, Poland

    Piotr Paneth

  2. Inst. Applied Radiation Chemistry, Dept. Chemistry, Technical University of Lodz, Zeromskiego 116, Lodz, 90-924, Poland

    Agnieszka Dybala-Defratyka

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McGeagh, J.D., Mulholland, A.J. (2010). Enzyme Dynamics and Catalysis: Insights from Simulations. In: Paneth, P., Dybala-Defratyka, A. (eds) Kinetics and Dynamics. Challenges and Advances in Computational Chemistry and Physics, vol 12. Springer, Dordrecht. https://doi.org/10.1007/978-90-481-3034-4_14

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