QM/MM simulations for methyl transfer in solution and catalysed by COMT: ensemble-averaging of kinetic isotope effects
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.
Related documents:This repository does not currently have the full-text of this item.
You may be able to access a copy if URLs are provided below. (Contact Author)
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
|Creators||Kanaan, N., Ruiz Pernía, J. J. and Williams, I. H.|
|Departments||Faculty of Science > Chemistry|
Actions (login required)