A cell surface surveillance mechanism for lipopolysaccharide layer integrity in bacteria

This dataset (Rcs_MD_data.tgz) is associated with the project “A cell surface surveillance mechanism for lipopolysaccharide layer integrity in bacteria”. It contains all input files, topology files, force field parameters, SLURM submission scripts, and production trajectory data for molecular dynamics (MD) simulations of the N-terminal domain (NTD; residues 16–49) of the Escherichia coli outer membrane protein RcsF, in both the wild-type (NTDWT) and triple mutant variants (NTD3MUT: L19E, R21E, and S29Y) forms. The compressed file contains two separate folders with the same hierarchical file arrangements for the wild-type (NTD_WD) and the mutant (NTD_3MUT) systems. Descriptions of the repository structure can be found in the README.docx file.