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Article

Cocaine esterase-cocaine binding process and the free energy profiles by molecular dynamics and potential of mean force simulations.

The journal of physical chemistry. B - 15 Mar 2012

Huang Xiaoqin, Zhao Xinyun, Zheng Fang, Zhan Chang-Guo

Abstract excerpt

The combined molecular dynamics (MD) and potential of mean force (PMF) simulations have been performed to determine the free energy profiles for the binding process of (-)-cocaine interacting with wild-type cocaine esterase (CocE) and its mutants (T172R/G173Q and L119A/L169K/G173Q). According to the MD simulations, the general protein-(-)-cocaine binding mode is not affected by the mutations; e.g.. the benzoyl...

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Identifiers

PMID: 22385120
DOI: 10.1021/jp2111605
PMCID: PMC3305836

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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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