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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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| Pubblicato in: | J Chem Theory Comput |
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| Autori principali: | , |
| Natura: | Artigo |
| Lingua: | Inglês |
| Pubblicazione: |
2016
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| Soggetti: | |
| Accesso online: | 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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