Stabilizing or Destabilizing: Simulations of Chymotrypsin Inhibitor 2 under Crowding Reveal Existence of a Crossover Temperature

<p>This data&nbsp;accompanies the paper&nbsp;entitled&nbsp;<em>Stabilizing or Destabilizing: Simulations of Chymotrypsin Inhibitor 2 under Crowding Reveal Existence of a Crossover Temperature</em> (https://dx.doi.org/10.1021/acs.jpclett.0c03626).</p> <p>CI2_REST2.zip:&nbsp;The zip archive&nbsp;includes REST2&nbsp;trajectories for the three systems investigated in the paper: dilute conditions, crowding by&nbsp;BSA, and crowding by lysozyme. The trajectories are saved in the GROMACS XTC file format, separately for each temperature (i=0,...,23). Given the large trajectory sizes, only protein coordinates (CI2 + crowder(s)) are reported, and the output frequency is reduced to&nbsp;100 ps.&nbsp;A starting geometry (in the Gromos87 GRO format)&nbsp;after a short relaxation&nbsp;is provided for each REST2 simulation (conf_prot.gro).&nbsp;Moreover, for each REST2 simulation, an xarray (http://xarray.pydata.org) dataset, saved in the netCDF file format,&nbsp;is included with the following observables&nbsp;computed for CI2:&nbsp;fraction&nbsp;of native contacts relative to crystal structure, radius of gyration, secondary-structure content,&nbsp;fraction&nbsp;of native contacts evaluated separately for the alpha helix and the two beta strands.</p>