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Publication - Professor Adrian Mulholland

    An Efficient Computational Assay for β-Lactam Antibiotic Breakdown by Class A β-Lactamases

    Citation

    Hirvonen, V, Hammond, K, Chudyk, E, Limb, M, Spencer, J, Mulholland, A & Kamp, MVd, 2019, ‘An Efficient Computational Assay for β-Lactam Antibiotic Breakdown by Class A β-Lactamases’. Journal of Chemical Information and Modeling, vol 59., pp. 3365-3369

    Abstract

    Class A β-lactamases cause clinically relevant resistance to β-lactam antibiotics. Carbapenem degradation is a particular concern. We present an efficient QM/MM molecular simulation protocol that accurately predicts the activity of β-lactamases against carbapenems. Simulations take less than 24 CPU hours, a greater than 99% reduction, and do not require fitting against experimental data or significant parametrization. This computational assay also reveals mechanistic details of β-lactam breakdown and should assist in evaluating emerging β-lactamase variants and developing new antibiotics.

    Full details in the University publications repository