Thierodoxin simulations and clustered structures from beta-lactamase simulations

This Dataset contains the following files: 1. blac_sim_clusters.zip This file contains the clustered strucures from an MD simulation run for beta-lactamase simulations of the extant (tem1) and its ancestors ENCA, GNCA and PNCA. Simulations and clustering were performed by I. Can Kazan : https://doi.org/10.3390/ijms22062895 2. Thierodoxin ancestral simulation data Files ectrx.mdcrd, hutrx.mdcrd, lbca.mdcrd and aeca.mdcrd are simulations of the thierodoxin found in E Coli and its ancestral variant LBCA along with the human variant of thierodoxin and its ancestral variant AECA. The simulations were performed by Johnathan Hui Hui as a part of the following work : 10.1098/rstb.2017.0184