Ligand-induced Conformational Selection Predicts the Selectivity of Cysteine Protease Inhibitors - Inputs and Analysis

<p>Supplementary data of &quot;Ligand-induced Conformational Selection Predicts the Selectivity of Cysteine Protease Inhibitors&quot; paper.</p> <p>This dataset consists of&nbsp;the parametrized ligand (covalent and noncovalent form of ICR, ICK, ICL, IKR) and complexes files, sample of input files used&nbsp;for Molecular dynamics simulations&nbsp;and analysis procedures, and the raw data of&nbsp;results.&nbsp;</p>