title: QM/MM simulations for methyl transfer in solution and catalysed by COMT: ensemble-averaging of kinetic isotope effects.
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.
authors.affiliation: Department of Chemistry, University of Bath, Bath, UK BA2 7AY.
authors.forename: Natalia
authors.initials: N
authors.lastname: Kanaan
authors.forename: J Javier
authors.initials: JJ
authors.lastname: Ruiz Pernía
authors.forename: Ian H
authors.initials: IH
authors.lastname: Williams
mesh_terms: D002384:Catalysis; D003198:Computer Simulation; D004798:Enzymes / Q000378:metabolism; D007554:Isotopes; D007700:Kinetics; D008745:Methylation; D008956:Models, Chemical; D008958:Models, Molecular; D015394:Molecular Structure; D012996:Solutions
chemical_list: D004798:Enzymes; D007554:Isotopes; D012996:Solutions