Kinetic isotope effects

I. H. Williams, P. B. Wilson

Research output: Chapter in Book/Report/Conference proceedingChapter

1 Citation (Scopus)

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 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
Pages150-184
ISBN (Print)9781782624295
DOIs
Publication statusPublished - Sep 2016

Fingerprint

Isotopes
Kinetics
Quantum theory
Enzymes
Gases
Molecules

Cite this

Williams, I. H., & Wilson, P. B. (2016). Kinetic isotope effects. In I. Tunon, & V. Moliner (Eds.), Simulating Enzyme Reactivity: Computational Methods in Enzyme Catalysis (pp. 150-184). Cambridge, U. K..: Royal Society of Chemistry. https://doi.org/10.1039/9781782626831-00150

Kinetic isotope effects. / Williams, I. H.; Wilson, P. B.

Simulating Enzyme Reactivity: Computational Methods in Enzyme Catalysis. ed. / Inaki Tunon; Vicent Moliner. Cambridge, U. K.. : Royal Society of Chemistry, 2016. p. 150-184.

Research output: Chapter in Book/Report/Conference proceedingChapter

Williams, IH & Wilson, PB 2016, Kinetic isotope effects. in I Tunon & V Moliner (eds), Simulating Enzyme Reactivity: Computational Methods in Enzyme Catalysis. Royal Society of Chemistry, Cambridge, U. K.., pp. 150-184. https://doi.org/10.1039/9781782626831-00150
Williams IH, Wilson PB. Kinetic isotope effects. In Tunon I, Moliner V, editors, Simulating Enzyme Reactivity: Computational Methods in Enzyme Catalysis. Cambridge, U. K..: Royal Society of Chemistry. 2016. p. 150-184 https://doi.org/10.1039/9781782626831-00150
Williams, I. H. ; Wilson, P. B. / Kinetic isotope effects. Simulating Enzyme Reactivity: Computational Methods in Enzyme Catalysis. editor / Inaki Tunon ; Vicent Moliner. Cambridge, U. K.. : Royal Society of Chemistry, 2016. pp. 150-184
@inbook{26f8456463794f548662c305c34037ee,
title = "Kinetic isotope effects",
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 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.",
author = "Williams, {I. H.} and Wilson, {P. B.}",
year = "2016",
month = "9",
doi = "10.1039/9781782626831-00150",
language = "English",
isbn = "9781782624295",
pages = "150--184",
editor = "Inaki Tunon and Vicent Moliner",
booktitle = "Simulating Enzyme Reactivity",
publisher = "Royal Society of Chemistry",
address = "UK United Kingdom",

}

TY - CHAP

T1 - Kinetic isotope effects

AU - Williams, I. H.

AU - Wilson, P. B.

PY - 2016/9

Y1 - 2016/9

N2 - 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.

AB - 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.

UR - http://pubs.rsc.org

UR - https://doi.org/10.1039/9781782626831-00150

U2 - 10.1039/9781782626831-00150

DO - 10.1039/9781782626831-00150

M3 - Chapter

SN - 9781782624295

SP - 150

EP - 184

BT - Simulating Enzyme Reactivity

A2 - Tunon, Inaki

A2 - Moliner, Vicent

PB - Royal Society of Chemistry

CY - Cambridge, U. K..

ER -