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.
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
|Item Type ||Articles|
|Creators||Kanaan, N., Ruiz-Pernía, J. J. and Williams, I. H.|
|Departments||Faculty of Science > Chemistry|
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