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Enzymatic Kinetic Isotope Effects from Path-Integral Free Energy Perturbation Theory
Path-integral free energy perturbation (PI-FEP) theory is presented to directly determine the ratio of quantum mechanical partition functions of different isotopologs in a single simulation. Furthermore, a double averaging strategy is used to carry out the practical simulation, separating the quantu...
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| I publikationen: | Methods Enzymol |
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| Huvudupphovsman: | |
| Materialtyp: | Artigo |
| Språk: | Inglês |
| Publicerad: |
2016
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| Ämnen: | |
| Länkar: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5788467/ https://ncbi.nlm.nih.gov/pubmed/27498645 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/bs.mie.2016.05.057 |
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