Kinetic Isotope Effects

Date

2016-11-25

Advisors

Journal Title

Journal ISSN

ISSN

Volume Title

Publisher

Royal Society of Chemistry

Type

Book chapter

Peer reviewed

Yes

Abstract

Methods for calculation of kinetic isotope effects and their application to reactions catalysed by enzymes are surveyed, including consideration of cut-off approximations both old and new, empirical bond-order–bond-energy approaches, quantum-mechanical cluster methods, and hybrid quantum mechanics/molecular mechanical methods. The unifying feature is the use of a Hessian matrix of force constants within the harmonic approximation. The merits of methods appropriate for supramolecular systems, including enzymes, are discussed in contrast to commonly used methods developed for gas-phase molecules, and the importance of averaging in conformationally flexible systems is emphasised.

Description

Keywords

Isotope effect

Citation

Williams, I.H. and Wilson, P.B. (2016) Kinetic Isotope Effects. In: Tunon, I. and Moliner, V. eds. Simulating Enzyme Reactivity : Computational Methods in Enzyme Catalysis. Royal Society of Chemistry pp. 150-184

Rights

Research Institute

Leicester Institute for Pharmaceutical Innovation - From Molecules to Practice (LIPI)