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Free-Energy Perturbation Simulation on Transition States and High-Activity Mutants of Human Butyrylcholinesterase for (−)Cocaine Hydrolysis
A unified computational approach based on free energy perturbation (FEP) simulations of transition states has been employed to calculate the mutation-caused shifts of the free energy change from the free enzyme to the rate-determining transition state for (−)-cocaine hydrolysis catalyzed by the curr...
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| Main Authors: | , , , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2010
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2930763/ https://ncbi.nlm.nih.gov/pubmed/20677742 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp104989b |
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