Hydrogen-bonding changes cause differences in imipenem breakdown activity in OXA-48 variants

Zenodo (CERN European Organization for Nuclear Research) 2026 Open access

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Authors: Daojiong Wang, Adrian Mulholland, JAMES M. SPENCER, Marc W. van der Kamp
DOI: 10.5281/zenodo.18300785
Cited by: 0

Abstract

This dataset for "Hydrogen-bonding changes cause differences in imipenem breakdown activity in OXA-48 variants" consists of the input files, including the settings and initial structures for all simulations and QM/MM potential energy calculations, as well as the parameters for the carboxylated Lys73 and imipenem in both the free-ligand and Ser70-bound form.

Fields of Study & Subjects

Antibiotic Resistance in Bacteria Metal-Catalyzed Oxygenation Mechanisms Computational Drug Discovery Methods

Publication details

Journal / source
Zenodo (CERN European Organization for Nuclear Research)
Publication date
19 January 2026