QM/MM simulations for methyl transfer in solution and catalysed by COMT: ensemble-averaging of kinetic isotope effects

Natalia Kanaan; J Javier Ruiz-Pernía; Ian H Williams

doi:10.1039/B814212B

QM/MM simulations for methyl transfer in solution and catalysed by COMT: ensemble-averaging of kinetic isotope effects

Natalia Kanaan, J Javier Ruiz-Pernía, Ian H Williams

Department of Chemistry

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Abstract

Sampling of structures from QM/MM molecular dynamics reveals distinct families of reactant-state conformers and yields kinetic isotope effects for reactions in enzyme active sites and in solution, averaged over thermal fluctuations of the environment, that allows meaningful comparison of computed with experimental values

Original language	English
Pages (from-to)	6114-6116
Number of pages	3
Journal	Chemical Communications
Volume	2008
Issue number	46
Early online date	29 Oct 2008
DOIs	https://doi.org/10.1039/B814212B
Publication status	Published - 14 Dec 2008

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title = "QM/MM simulations for methyl transfer in solution and catalysed by COMT: ensemble-averaging of kinetic isotope effects",

abstract = "Sampling of structures from QM/MM molecular dynamics reveals distinct families of reactant-state conformers and yields kinetic isotope effects for reactions in enzyme active sites and in solution, averaged over thermal fluctuations of the environment, that allows meaningful comparison of computed with experimental values",

author = "Natalia Kanaan and Ruiz-Pern{\'i}a, {J Javier} and Williams, {Ian H}",

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AU - Kanaan, Natalia

AU - Ruiz-Pernía, J Javier

AU - Williams, Ian H

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AB - Sampling of structures from QM/MM molecular dynamics reveals distinct families of reactant-state conformers and yields kinetic isotope effects for reactions in enzyme active sites and in solution, averaged over thermal fluctuations of the environment, that allows meaningful comparison of computed with experimental values

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UR - http://dx.doi.org/10.1039/B814212B

U2 - 10.1039/B814212B

DO - 10.1039/B814212B

M3 - Article

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JO - Chemical Communications

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QM/MM simulations for methyl transfer in solution and catalysed by COMT: ensemble-averaging of kinetic isotope effects

Abstract

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A COMPUTATIONAL FRAMEWORK FOR INTERPRETATION OF KINETIC ISOT OPE EFFECTS FOR ORGANIC REACTIONS IN SOLUTION

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QM/MM simulations for methyl transfer in solution and catalysed by COMT: ensemble-averaging of kinetic isotope effects

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A COMPUTATIONAL FRAMEWORK FOR INTERPRETATION OF KINETIC ISOT OPE EFFECTS FOR ORGANIC REACTIONS IN SOLUTION

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