Ontology highlight
ABSTRACT:
SUBMITTER: Varga MJ
PROVIDER: S-EPMC4829465 | biostudies-literature | 2016 Apr
REPOSITORIES: biostudies-literature
Varga Matthew J MJ Schwartz Steven D SD
Journal of chemical theory and computation 20160314 4
In this study, we develop and test a method to determine the rate of particle transfer and kinetic isotope effects in enzymatic reactions, specifically yeast alcohol dehydrogenase (YADH), from first-principles. Transition path sampling (TPS) and normal mode centroid dynamics (CMD) are used to simulate these enzymatic reactions without knowledge of their reaction coordinates and with the inclusion of quantum effects, such as zero-point energy and tunneling, on the transferring particle. Though pr ...[more]