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

<p>Supplementary data of &quot;Ligand-induced Conformational Selection Predicts the Selectivity of Cysteine Protease Inhibitors&quot; paper.</p> <p>This dataset consists of molecular dynamics simulations trajectory and topology&nbsp;of Cruzain, Cathepsin K and Cathepsin L enzymes in noncovalent and covalent complexes with selective ligand against Cruzain (ICR and CCR)&nbsp;and Cathepsin K (ICK and CCK). We ran five replicate 100ns simulations on each complex, with randomized initial velocities.</p>