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QM/MM simulations as an assay for carbapenemase activity in class A β-lactamases
Ewa I Chudyk1, Michael A L Limb, Charlotte Jones
1Centre for Computational Chemistry, School of Chemistry, University of Bristol, Cantock's Close, Bristol, BS8 1TS, UK. marc.vanderkamp@bristol.ac.uk adrian.mulholland@bristol.ac.uk.
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.
