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


Reference:

Kanaan, N., Ruiz Pernía, J. J. and Williams, I. H., 2008. QM/MM simulations for methyl transfer in solution and catalysed by COMT: ensemble-averaging of kinetic isotope effects. Chemical Communications, 2008 (46), pp. 6114-6116.

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Official URL:

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

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

Details

Item Type Articles
CreatorsKanaan, N., Ruiz Pernía, J. J. and Williams, I. H.
DOI10.1039/B814212B
DepartmentsFaculty of Science > Chemistry
RefereedYes
StatusPublished
ID Code28219

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