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

Ewa I Chudyk, Michael A L Limb, Charlotte Jones, James Spencer, Marc W van der Kamp, Adrian J Mulholland

Research output: Contribution to journalArticle (Academic Journal)

21 Citations (Scopus)
258 Downloads (Pure)

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.

Original languageEnglish
Pages (from-to)14736-14739
Number of pages4
JournalChemical Communications
Volume50
Issue number94
Early online date2 Oct 2014
DOIs
Publication statusPublished - 7 Dec 2014

Keywords

  • Bacterial Proteins
  • Carbapenems
  • Enzyme Assays
  • Hydrolysis
  • Molecular Dynamics Simulation
  • Quantum Theory
  • Thermodynamics
  • beta-Lactamases

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