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Integrating Computational Methods with Experiment Uncovers the Role of Dynamics in Enzyme-Catalysed H-Tunnelling Reactions

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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

We review the role of dynamics in enzyme catalysed H-tunnelling reactions with particular focus on the integration of computational methods with experimental and numerical modelling studies. We show that H-tunnelling requires compressive motion along the H-transfer coordinate and these reactions can be modelled successfully using vibrationally-coupled H-tunnelling models in which barrier compression is driven by fast motions within the enzyme–substrate complex.

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Acknowledgements

Work in the authors’ laboratories is funded by the UK Biotechnology and Biological Sciences Research Council. NSS is a BBSRC Professorial Research Fellow.

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Authors and Affiliations

  1. School of Chemical Engineering and Analytical Sciences, University of Manchester, Manchester, UK

    Linus O. Johannissen, Jiayun Pang & Michael J. Sutcliffe

  2. Faculty of Life Sciences, University of Manchester, Manchester, UK

    Sam Hay & Nigel S. Scrutton

Authors
  1. Linus O. Johannissen
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  2. Sam Hay
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  3. Jiayun Pang
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  4. Michael J. Sutcliffe
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  5. Nigel S. Scrutton
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Corresponding author

Correspondence to Nigel S. Scrutton .

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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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Johannissen, L.O., Hay, S., Pang, J., Sutcliffe, M.J., Scrutton, N.S. (2010). Integrating Computational Methods with Experiment Uncovers the Role of Dynamics in Enzyme-Catalysed H-Tunnelling Reactions. 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_19

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