A QM/MM study of a nucleophilic aromatic substitution reaction catalyzed by 4-chlorobenzoyl-CoA dehalogenase

Dingguo Xu; Hua Guo; Jiali Gao; Qiang Cui

doi:10.1039/b401159g

A QM/MM study of a nucleophilic aromatic substitution reaction catalyzed by 4-chlorobenzoyl-CoA dehalogenase

Dingguo Xu, Hua Guo, Jiali Gao, Qiang Cui

Chemistry (Twin Cities)

Research output: Contribution to journal › Article › peer-review

12 Scopus citations

Abstract

Calculated using a QM/MM method, the free energy profile for the conversion of 4-chlorobenzoate to 4-hydroxybenzoate catalyzed by 4-chlorobenzoyl-CoA dehalogenase indicates the existence of a stable Meisenheimer complex.

Original language	English (US)
Pages (from-to)	892-893
Number of pages	2
Journal	Chemical Communications
Volume	4
Issue number	7
DOIs	https://doi.org/10.1039/b401159g
State	Published - Jan 1 2004

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title = "A QM/MM study of a nucleophilic aromatic substitution reaction catalyzed by 4-chlorobenzoyl-CoA dehalogenase",

abstract = "Calculated using a QM/MM method, the free energy profile for the conversion of 4-chlorobenzoate to 4-hydroxybenzoate catalyzed by 4-chlorobenzoyl-CoA dehalogenase indicates the existence of a stable Meisenheimer complex.",

author = "Dingguo Xu and Hua Guo and Jiali Gao and Qiang Cui",

year = "2004",

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AU - Xu, Dingguo

AU - Guo, Hua

AU - Gao, Jiali

AU - Cui, Qiang

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N2 - Calculated using a QM/MM method, the free energy profile for the conversion of 4-chlorobenzoate to 4-hydroxybenzoate catalyzed by 4-chlorobenzoyl-CoA dehalogenase indicates the existence of a stable Meisenheimer complex.

AB - Calculated using a QM/MM method, the free energy profile for the conversion of 4-chlorobenzoate to 4-hydroxybenzoate catalyzed by 4-chlorobenzoyl-CoA dehalogenase indicates the existence of a stable Meisenheimer complex.

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JF - Chemical Communications

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