Searching for inhibitors of SARS-Cov2 papain-like-protease

inputs.zip contains YASARA scenes and macros for all simulations and analyses

distances.zip contains the trajectory analysis created by running the md_analyze_xxx.mcr macros contained on distances.zip on the trajectories. Trajectory files have not been uploaded due to their sheer size, but xxx.zip contains PDB files of every complex throughout the molecular dynamics simulations, taken at 2.5 ns intervals (simulation time). Filenames follow the format xxxx_nnn.pdb , where xxx is the ligand name and nnn is equal to simulation_time (in ns) divided by 0.25.