Molecular dynamics simulation files for NreB_PAS under two conditions (HS⁻-10 and HS⁻-50)

This Zenodo record contains molecular dynamics (MD) simulation files for the NreB_PAS system under two conditions: NreB_PAS with 10HS and NreB_PAS with 50HS. For each condition, the deposit includes: (1) initial coordinates (md.gro),(2) simulation inputs (md.tpr),(3) trajectories (md.xtc),(4) final coordinates (final.gro, extracted from the last trajectory frame),and supporting output files such as md.log, md.edr, and index files (*.ndx) where available. These files are provided to support transparency and reproducibility of the MD simulations reported in the associated manuscript. Please refer to the README files within each folder for the file organization and brief usage notes.