Dynamic Architecture of Mycobacterial Outer Membranes Revealed by All-Atom Simulations

Included in this dataset are various input files associated with “Dynamic Architecture of Mycobacterial Outer Membranes Revealed by All-Atom Simulations”. Descriptions of each folder and file can be found below: asym_lipid_lib: carbohydrate restraints, structure files, and CHARMM scripts to build each lipid in an asymmetric outer membrane system. MBLA: Fully Extended alpha-Mycolic Acid MBLB: Semi-Folded alpha-Mycolic Acid MBLC: Fully Folded alpha-Mycolic Acid MBLD: Phthiocerol dimycocerosate (PDIM) MBLE: Trehalose Dimycolate MBLF: Trehalose Monomycolate MBLG: Diacyl Trehalose MBLH: Pentaacyl Trehalose MBLI: Sulfoglycolipid crds: Input crd files for each system described in the paper. psfs: Input psf files for each system described in the paper. restart_rsts: Restart files from the end of simulations. openmm_scripts: Python scripts necessary to run simulations with OpenMM. toppar: Necessary topology and forcefield parameters for running simulations. toppar.str: CHARMM stream file for loading topology and forcefield parameters. step7_production.inp: Input file parameters for running production. run_prod-2080.slurm: bash script for automatic resubmission of production jobs on HPC.