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Issue 37, 2008
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QM/MM simulations predict a covalent intermediate in the hen egg white lysozyme reaction with its natural substrate

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Abstract

Quantum mechanics/molecular mechanics (QM/MM) molecular dynamics simulations indicate that the reaction of native HEWL with its natural substrate involves a covalent intermediate, in contrast to the ‘textbook’ mechanism for this seminal enzyme.

Graphical abstract: QM/MM simulations predict a covalent intermediate in the hen egg white lysozyme reaction with its natural substrate

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Publication details

The article was received on 16 Jun 2008, accepted on 23 Jul 2008 and first published on 05 Aug 2008


Article type: Communication
DOI: 10.1039/B810099C
Citation: Chem. Commun., 2008,0, 4425-4427
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    QM/MM simulations predict a covalent intermediate in the hen egg white lysozyme reaction with its natural substrate

    A. L. Bowman, I. M. Grant and A. J. Mulholland, Chem. Commun., 2008, 0, 4425
    DOI: 10.1039/B810099C

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