Issue 7, 2004
From the journal:

Chemical Communications

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

Dingguo Xu,a   Hua Guo,*a   Jiali Gaob  and  Qiang Cuic  

* Corresponding authors

a Department of Chemistry, University of New Mexico, Albuquerque, NM 87131, USA
E-mail: hguo@unm.edu
Fax: 01 505 277 2609
Tel: 01 505 277 1716

b Department of Chemistry, University of Minnesota, Minneapolis, MN 55455, USA

c Department of Chemistry, University of Wisconsin, Madison, WI 53706, USA

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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Article information

DOI
https://doi.org/10.1039/B401159G
Article type
Communication
Submitted
26 Jan 2004
Accepted
20 Feb 2004
First published
05 Mar 2004

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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