Supplementary data of "Ligand-induced Conformational Selection Predicts the Selectivity of Cysteine Protease Inhibitors" paper. This dataset consists of the molecular dynamics simulations trajectory and topology of Cruzain, Cathepsin K and Cathepsin L enzymes in noncovalent and covalent complexes with selective ligand against Cruzain (ICL* and CCL) and Cathepsin K (IKR and CKR). We ran five replicate 100ns simulations on each complex, with randomized initial velocities.

*ICL-CatK_2Round_2fr_dry.netcdf file is located in "Ligand-induced Conformational Selection Predicts the Selectivity of Cysteine Protease Inhibitors - Apo and Validation complexes MD" dataset DOI 10.5281/zenodo.3523307