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Electric fields are a key determinant of carbapenemase activity in class A β-lactamases

Data repository for "Electric fields are a key determinant of carbapenemase activity in class A β-lactamases" published in ACS Catal. 2024.

This repository contains the FieldTools electric field calculation script and the all input files required to reproduce the MD simulations, as well as the MD trajectories generated during this work.

Complete download (zip, 35.6 GiB)

Creator(s) Hira Jabeen, Adrian Bunzel
Contributor(s) Adrian Mulholland, Marc Van der Kamp, Michael Beer, Jim Spencer
Publication date 15 Apr 2024
Language eng
Publisher University of Bristol
Licence Non-Commercial Government Licence for public sector information
DOI 10.5523/bris.1wk7t08aubwq722s7fs9l5lw8u
Citation Hira Jabeen, Adrian Bunzel (2024): Electric fields are a key determinant of carbapenemase activity in class A β-lactamases. https://doi.org/10.5523/bris.1wk7t08aubwq722s7fs9l5lw8u
Total size 35.6 GiB

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