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

Research output: Contribution to journalArticle

Original languageEnglish
Pages (from-to)3365-3369
Number of pages5
JournalJournal of Chemical Information and Modeling
Issue number8
Early online date30 Jul 2019
DateAccepted/In press - 30 Jul 2019
DateE-pub ahead of print (current) - 30 Jul 2019


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.



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