Jump to main content
Jump to site search

Issue 94, 2014
Previous Article Next Article

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

Author affiliations

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

Back to tab navigation

Supplementary files

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
  •   Request permissions

    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

    This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. Material from this article can be used in other publications provided that the correct acknowledgement is given with the reproduced material.

    Reproduced material should be attributed as follows:

    • For reproduction of material from NJC:
      [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the Centre National de la Recherche Scientifique (CNRS) and the RSC.
    • For reproduction of material from PCCP:
      [Original citation] - Published by the PCCP Owner Societies.
    • For reproduction of material from PPS:
      [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the European Society for Photobiology, the European Photochemistry Association, and RSC.
    • For reproduction of material from all other RSC journals:
      [Original citation] - Published by The Royal Society of Chemistry.

    Information about reproducing material from RSC articles with different licences is available on our Permission Requests page.

Search articles by author

Spotlight

Advertisements