QM/MM simulations for methyl transfer in solution and catalysed by COMT: ensemble-averaging of kinetic isotope effects.
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.
Kanaan
Natalia
N
Department of Chemistry, University of Bath, Bath, UK BA2 7AY.
Ruiz Pernía
J Javier
JJ
Williams
Ian H
IH
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
D004798:Enzymes; D007554:Isotopes; D012996:Solutions