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Free energy perturbation simulation on transition states and high-activity mutants of human butyrylcholinesterase for (-)-cocaine hydrolysis.

The journal of physical chemistry. B - 26 Aug 2010

Yang Wenchao, Pan Yongmei, Fang Lei, Gao Daquan, Zheng Fang, Zhan Chang-Guo

Abstract excerpt

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 currently most promising series of mutants of human butyrylcholinesterase (BChE) that contain the A199S/A328W/Y332G...

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PMID: 20677742
DOI: 10.1021/jp104989b
PMCID: PMC2930763

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PubMed metadata and Literature Corpus relationships. Corpus snapshot updated 7 Sept 2026. Manifest publication-graph-cohort-2026-09-07.1.

Source receipt: pubmed, retrieved 7 Sept 2026.

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