Skip to content

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
Volume59
Issue number8
Early online date30 Jul 2019
DOIs
DateAccepted/In press - 30 Jul 2019
DateE-pub ahead of print (current) - 30 Jul 2019

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.

Documents

Documents

  • Full-text PDF (accepted author manuscript)

    Rights statement: This is the author accepted manuscript (AAM). The final published version (version of record) is available online via [insert publisher name] at [insert hyperlink] . Please refer to any applicable terms of use of the publisher.

    Accepted author manuscript, 1 MB, PDF document

    Embargo ends: 30/07/20

    Request copy

  • Supplementary information PDF

    Accepted author manuscript, 175 KB, PDF document

    Embargo ends: 30/07/20

    Request copy

DOI

View research connections

Related faculties, schools or groups