Diffusive Dynamics of Bacterial Proteome as a Proxy of Cell Death

<p>This dataset accompanies the&nbsp;article entitled&nbsp;<em>Diffusive Dynamics of Bacterial Proteome as a Proxy of Cell Death</em>, published in ACS Cent. Sci. (<a href="https://doi.org/10.1021/acscentsci.2c01078">https://doi.org/10.1021/acscentsci.2c01078</a>).</p> <p><strong>subboxes_overview.xlsx:&nbsp; </strong>This spreadsheet contains information about the protein composition of each sub-box.</p> <p><strong>BOX_GEOMETRIES.zip: </strong>Starting structures (saved in Gromos87&nbsp;.gro format) used for the production runs of the all-atom sub-boxes.</p> <p><strong>PROTEIN_COM_MSD.zip: </strong>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.</p> <p><strong>CHAIN_COM_MSD.zip: </strong>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.</p> <p><strong>CHAIN_ROTACF.zip: </strong>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&nbsp;autocorrelation functions were calculated using a second-order Legendre polynomial. For each sub-box, the chain numbering corresponds to the subboxes_overview.xlsx spreadsheet.</p>