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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: Yang, Wenchao, Pan, Yongmei, Fang, Lei, Gao, Daquan, Zheng, Fang, Zhan, Chang-Guo
Formato: Artigo
Idioma:Inglês
Publicado: 2010
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Acceso en liña: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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