Epistasis Arises from Shifting the Rate-Limiting Step during Enzyme Evolution of a β-lactamase

Data related to:

"Epistasis Arises from Shifting the Rate-Limiting Step during Enzyme Evolution of a β-lactamase".

Christopher Fröhlich, H. Adrian Bunzel, Karol Buda, Adrian J. Mulholland, Marc W. van der Kamp, Pål J. Johnsen, Hanna-Kirsti S. Leiros, Nobuhiko Tokuriki

Nature Catalysis 2023.

This repository contains Jupyter notebooks and input files required to replicate the MD simulations and analyses of the OXA-48 variants, as well as trajectories and MD snapshots. The repository furthermore contains PDB structures of all ensemble refinements presented in this work.