Ligand-induced Conformational Selection Predicts the Selectivity of Cysteine Protease Inhibitors - ICR and ICK complexes MD

Supplementary data of "Ligand-induced Conformational Selection Predicts the Selectivity of Cysteine Protease Inhibitors" paper.

This dataset consists of molecular dynamics simulations trajectory and topology of Cruzain, Cathepsin K and Cathepsin L enzymes in noncovalent and covalent complexes with selective ligand against Cruzain (ICR and CCR) and Cathepsin K (ICK and CCK). We ran five replicate 100ns simulations on each complex, with randomized initial velocities.