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ABSTRACT:
SUBMITTER: Dzierlenga MW
PROVIDER: S-EPMC4749019 | biostudies-literature | 2015 Apr
REPOSITORIES: biostudies-literature
Dzierlenga Michael W MW Antoniou Dimitri D Schwartz Steven D SD
The journal of physical chemistry letters 20150319 7
The mechanisms involved in enzymatic hydride transfer have been studied for years, but questions remain due, in part, to the difficulty of probing the effects of protein motion and hydrogen tunneling. In this study, we use transition path sampling (TPS) with normal mode centroid molecular dynamics (CMD) to calculate the barrier to hydride transfer in yeast alcohol dehydrogenase (YADH) and human heart lactate dehydrogenase (LDH). Calculation of the work applied to the hydride allowed for observat ...[more]