Kinetic isotope effects

I. H. Williams, P. B. Wilson

Research output: Chapter or section in a book/report/conference proceedingChapter or section

1 Citation (SciVal)


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 system, 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.
Original languageEnglish
Title of host publicationSimulating Enzyme Reactivity
Subtitle of host publicationComputational Methods in Enzyme Catalysis
EditorsInaki Tunon, Vicent Moliner
Place of PublicationCambridge, U. K..
PublisherRoyal Society of Chemistry
ISBN (Print)9781782624295
Publication statusPublished - Sept 2016


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