Description
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.
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.
| Date made available | 12 Apr 2024 |
|---|---|
| Publisher | University of Bristol |