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