qm_cmd

QM and cMD files for the SAR paper

Paper: Computational insights into how cationic residue length tunes antibacterial activity in ultrashort histidine-based lipopeptides

Files

• 1_qm: contains input and output files of QM calculations
• 2_md:
  • coord: initial structures of lipopeptides in pdb format
  • output: output files of cMD simulations and analysis
  • rmsd-rg-rama: script to plot results of conformational analysis

How to cite:

@unpublished{Salas2026,
author = {Remmer L. Salas and Ricky B. Nellas and Portia Mahal G. Sabido},
title = {Computational insights into how cationic residue length tunes antibacterial activity in ultrashort histidine-based lipopeptides},
journal = {},
volume = {},
pages = {},
year = {2026},
doi = {},
}