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Publication - Dr Marc Van der Kamp

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

    Citation

    Chudyk, EI, Limb, MAL, Jones, C, Spencer, J, Kamp, MWvd & Mulholland, AJ, 2014, ‘QM/MM simulations as an assay for carbapenemase activity in class A β-lactamases’. Chemical Communications, vol 50., pp. 14736-14739

    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.

    Full details in the University publications repository