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Issue 7, 2004
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A QM/MM study of a nucleophilic aromatic substitution reaction catalyzed by 4-chlorobenzoyl-CoA dehalogenase

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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.

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

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Publication details

The article was received on 26 Jan 2004, accepted on 20 Feb 2004 and first published on 05 Mar 2004


Article type: Communication
DOI: 10.1039/B401159G
Citation: Chem. Commun., 2004, 892-893
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    A QM/MM study of a nucleophilic aromatic substitution reaction catalyzed by 4-chlorobenzoyl-CoA dehalogenase

    D. Xu, H. Guo, J. Gao and Q. Cui, Chem. Commun., 2004, 892
    DOI: 10.1039/B401159G

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