Supplementary data for:"Formation of a covalent adduct in retaining β-Kdo glycosyl-transferase WbbB via substrate-mediated proton relay."

This repository contains molecular dynamics (MD) trajectories of the paper titled "Formation of a covalent adduct in retaining β-Kdo glycosyl-transferase WbbB via substrate-mediated proton relay.".Here, the audience may find all the data necessary to conduct additional analyses.classical/ folder includes classical MD trajectories and the initial PDB, and the subdirectories refers the following protonation state:D232p_HIE265 = Asp0/His (NP in SI)D232_HIE265 = Asp-/His (NN in SI)D232_HIP265 = Asp-/His+ (CC in SI)metadynamics/ folder, includes the trajectory and the input files.Additionally, folder analyses/ includes the analyses that are done on the trajectories that are not shared in the main text, nor in the supplementary. Subdirectory naming follows the same rule as the classical/ folder