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

This data accompanies the paper entitled Stabilizing or Destabilizing: Simulations of Chymotrypsin Inhibitor 2 under Crowding Reveal Existence of a Crossover Temperature (https://dx.doi.org/10.1021/acs.jpclett.0c03626).

CI2_REST2.zip: The zip archive includes REST2 trajectories for the three systems investigated in the paper: dilute conditions, crowding by 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 100 ps. A starting geometry (in the Gromos87 GRO format) after a short relaxation is provided for each REST2 simulation (conf_prot.gro). Moreover, for each REST2 simulation, an xarray (http://xarray.pydata.org) dataset, saved in the netCDF file format, is included with the following observables computed for CI2: fraction of native contacts relative to crystal structure, radius of gyration, secondary-structure content, fraction of native contacts evaluated separately for the alpha helix and the two beta strands.