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Enzymatic Kinetic Isotope Effects from First-Principles Path Sampling Calculations

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 simula...

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Bibliografiske detaljer
Udgivet i:J Chem Theory Comput
Main Authors: Varga, Matthew J., Schwartz, Steven D.
Format: Artigo
Sprog:Inglês
Udgivet: 2016
Fag:
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC4829465/
https://ncbi.nlm.nih.gov/pubmed/26949835
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.5b01169
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