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Another Look at the Mechanisms of Hydride Transfer Enzymes with Quantum and Classical Transition Path Sampling

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 (...

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Vydáno v:J Phys Chem Lett
Hlavní autoři: Dzierlenga, Michael W., Antoniou, Dimitri, Schwartz, Steven D.
Médium: Artigo
Jazyk:Inglês
Vydáno: 2015
Témata:
On-line přístup:https://ncbi.nlm.nih.gov/pmc/articles/PMC4749019/
https://ncbi.nlm.nih.gov/pubmed/26262969
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpclett.5b00346
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