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Analysis of Phosphoryl-Transfer Enzymes with QM/MM Free Energy Simulations
We discuss the application of quantum mechanics/molecular mechanics (QM/MM) free energy simulations to the analysis of phosphoryl transfers catalyzed by two enzymes: alkaline phosphatase and myosin. We focus on the nature of the transition state and the issue of mechanochemical coupling, respectivel...
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| Publié dans: | Methods Enzymol |
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| Auteurs principaux: | , , , , |
| Format: | Artigo |
| Langue: | Inglês |
| Publié: |
2018
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| Sujets: | |
| Accès en ligne: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6536301/ https://ncbi.nlm.nih.gov/pubmed/30149869 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/bs.mie.2018.05.005 |
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