An Efficient Computational Assay for β‑Lactam Antibiotic Breakdown by Class A β‑Lactamases
Hirvonen, Viivi H. A, Hammond, Katharine, Chudyk, Ewa I, Limb, Michael A. L, Spencer, James, Mulholland, Adrian J, van der Kamp, Marc W
Published in Journal of chemical information and modeling (26.08.2019)
Published in Journal of chemical information and modeling (26.08.2019)
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QM/MM Free-Energy Simulations of Reaction in Serratia marcescens Chitinase B Reveal the Protonation State of Asp142 and the Critical Role of Tyr214
Jitonnom, Jitrayut, Limb, Michael A. L, Mulholland, Adrian J
Published in The journal of physical chemistry. B (08.05.2014)
Published in The journal of physical chemistry. B (08.05.2014)
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QM/MM Simulations Reveal the Determinants of Carbapenemase Activity in Class A β‑Lactamases
Chudyk, Ewa I., Beer, Michael, Limb, Michael A. L., Jones, Charlotte A., Spencer, James, van der Kamp, Marc W., Mulholland, Adrian J.
Published in ACS infectious diseases (12.08.2022)
Published in ACS infectious diseases (12.08.2022)
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QM/MM simulations as an assay for carbapenemase activity in class A β-lactamasesElectronic supplementary information (ESI) available: Full description of methods, including PDB accession codes for all structures used (Table S1). Free energy surfaces for all reactions simulated (Fig. S2-S10). See DOI: 10.1039/c4cc06495j
Chudyk, Ewa I, Limb, Michael A. L, Jones, Charlotte, Spencer, James, van der Kamp, Marc W, Mulholland, Adrian J
Year of Publication 30.10.2014
Year of Publication 30.10.2014
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