Ligand-induced Conformational Selection Predicts the Selectivity of Cysteine Protease Inhibitors - ICL and IKR complexes MD (Q6702451)

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 topologyof 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.