In this study, evolutionary co-variance analysis was used to build an <em>in silico </em>model for the structure of the bacterial O-antigen modifying acetyltransferase protein, OafB. This model was subjected to molecular dynamics simulations to assess its stability, dynamics, and interactions with the putative acetyl donor substrate, acetyl coenzyme-A, and O-antigen acceptor substrate. Files deposited here are the trajectories (without water, every 10th frame) and run input files from the molecular dynamics simulations presented in this work.
External deposit with Zenodo
|Date made available||30 Jun 2022|