A Protein Antibiotic Inhibits the BAM Complex to Kill Without Cell Entry

Molecular dynamics simulations dataset published in F. Munder et al., "A Protein Antibiotic Inhibits the BAM Complex to Kill Without Cell Entry", Nat. Commun. (2026).

The dataset is organised into 4 folders: "pre_inhibited_with_pyocin", "pre_inhibited_no_pyocin", "fully_inhibited_with_pyocin", "fully_inhibited_no_pyocin", each representing the respective simulation setup listed in Table S4 of the Supplementary Information.

Each folder is organised into the subfolders:

"input" - contains the initial .psf and .pdb files

"3_NAMD_min" - files for minimisation in NAMD

"4_GROMACS" - GROMACS md simulation configuration files, prepared according to the protocol outlined in the "Methods" section of the preprint. Configuration files are only deposited for the "pre-inhibited" setups, as for the "fully_inhibited" systems these configuration files are identical.

The last snapshot of replica 1 is deposited in the "4_GROMACS/2_md_simulation/1_replica1/6_prod_run/" subfolder of each simulation setup.

If you use any of the simulation files from this dataset, please cite:

F. Munder et al., Molecular dynamics simulations dataset published in "A Protein Antibiotic Inhibits the BAM Complex to Kill Without Cell Entry", Nat. Commun. (2026)