Diffusive Dynamics of Bacterial Proteome as a Proxy of Cell Death

This dataset accompanies the article entitled Diffusive Dynamics of Bacterial Proteome as a Proxy of Cell Death, published in ACS Cent. Sci. (https://doi.org/10.1021/acscentsci.2c01078).

subboxes_overview.xlsx:  This spreadsheet contains information about the protein composition of each sub-box.

BOX_GEOMETRIES.zip: Starting structures (saved in Gromos87 .gro format) used for the production runs of the all-atom sub-boxes.

PROTEIN_COM_MSD.zip: Text files containing the mean square displacements (MSDs) of the centers of mass (COMs) of individual proteins, as obtained from the production runs of the all-atom sub-boxes. The time is shown in picoseconds while the MSD values are given in nm2. For each sub-box, the protein numbering corresponds to the subboxes_overview.xlsx spreadsheet.

CHAIN_COM_MSD.zip: Text files containing the mean square displacements (MSDs) of the centers of mass (COMs) of individual polypeptide chains, as obtained from the production runs of the all-atom sub-boxes. The time is shown in picoseconds while the MSD values are given in nm2. For each sub-box, the chain numbering corresponds to the subboxes_overview.xlsx spreadsheet.

CHAIN_ROTACF.zip: Text files containing the rotational autocorrelation functions for individual polypeptide chains, as obtained from the production runs of the all-atom sub-boxes. The time is shown in picoseconds; the autocorrelation functions were calculated using a second-order Legendre polynomial. For each sub-box, the chain numbering corresponds to the subboxes_overview.xlsx spreadsheet.