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Free Energy Perturbation (FEP) Simulation on the Transition-States of Cocaine Hydrolysis Catalyzed by Human Butyrylcholinesterase and Its Mutants
A novel computational protocol based on free energy perturbation (FEP) simulations on both the free enzyme and transition state structures has been developed and tested to predict the mutation-caused shift of the free energy change from the free enzyme to the rate-determining transition state for hu...
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| Autori principali: | , , , , |
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| Natura: | Artigo |
| Lingua: | Inglês |
| Pubblicazione: |
2007
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| Soggetti: | |
| Accesso online: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2792569/ https://ncbi.nlm.nih.gov/pubmed/17927177 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ja073724k |
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