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QM/MM simulations as an assay for carbapenemase activity in class A β-lactamases
- Chudyk, Ewa I., Limb, Michael A. L., Jones, Charlotte, Spencer, James, van der Kamp, Marc W., Mulholland, Adrian J.
- Chemical communications 2014 v.50 no.94 pp. 14736-14739
- antibiotics, bacterial infections, beta-lactamase, chemical compounds, chemical reactions, enzyme activity
- 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.