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Issue 94, 2014
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QM/MM simulations as an assay for carbapenemase activity in class A β-lactamases

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Abstract

Carbapenems, ‘last resort’ antibiotics for many bacterial infections, can now be broken down by several class A β-lactamases (i.e. carbapenemases). Here, carbapenemase activity is predicted through QM/MM dynamics simulations of acyl–enzyme deacylation, requiring only the 3D structure of the apo-enzyme. This may assist in anticipating resistance and future antibiotic design.

Graphical abstract: QM/MM simulations as an assay for carbapenemase activity in class A β-lactamases

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Publication details

The article was received on 18 Aug 2014, accepted on 02 Oct 2014 and first published on 02 Oct 2014


Article type: Communication
DOI: 10.1039/C4CC06495J
Citation: Chem. Commun., 2014,50, 14736-14739
  • Open access: Creative Commons BY license
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    QM/MM simulations as an assay for carbapenemase activity in class A β-lactamases

    E. I. Chudyk, M. A. L. Limb, C. Jones, J. Spencer, M. W. van der Kamp and A. J. Mulholland, Chem. Commun., 2014, 50, 14736
    DOI: 10.1039/C4CC06495J

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