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

Research output: Contribution to journalArticlepeer-review

22 Citations (SciVal)
235 Downloads (Pure)

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 languageEnglish
Pages (from-to)6114-6116
Number of pages3
JournalChemical Communications
Volume2008
Issue number46
Early online date29 Oct 2008
DOIs
Publication statusPublished - 14 Dec 2008

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