Computational Insights into the Unfolding of a Destabilized Superoxide Dismutase 1 Mutant

<p>This data&nbsp;accompanies the article entitled&nbsp;<em>Computational Insights into the Unfolding of a Destabilized Superoxide Dismutase 1 Mutant</em> and published in Biology.</p> <p>SOD1_WT_I35A_REST2.zip:&nbsp;The zip archive&nbsp;includes REST2&nbsp;trajectories for the two SOD1 constructs and the two force fields investigated&nbsp;in the paper.</p> <p>The trajectories are saved in the GROMACS XTC file format, separately for each temperature (i=0,...,23). Owing to the considerable trajectory sizes, only protein coordinates are reported, and the output frequency is reduced to&nbsp;100 ps. The initial&nbsp;geometry (in the Gromos87 GRO format)&nbsp;after a short relaxation&nbsp;is provided for each REST2 simulation (conf_prot.gro).&nbsp;Furthermore, for each REST2 simulation, an xarray (http://xarray.pydata.org) dataset, saved in the netCDF file format,&nbsp;is included and contains the following observables:&nbsp;fraction&nbsp;of native contacts relative to the crystal structure, secondary-structure content (i.e., the fraction of protein residues found in an alpha-helix, beta-sheet, beta-bridge, or a turn), as well as the number of residues with the beta-sheet secondary structure per each beta-strand and beta-sheet of the SOD1 barrel.</p>