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Issue 46, 2008
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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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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.

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

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Supplementary files

Article information


Submitted
18 Aug 2008
Accepted
14 Oct 2008
First published
29 Oct 2008

Chem. Commun., 2008, 6114-6116
Article type
Communication

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

N. Kanaan, J. J. Ruiz Pernía and I. H. Williams, Chem. Commun., 2008, 6114 DOI: 10.1039/B814212B

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