Ligand-induced Conformational Selection Predicts the Selectivity of Cysteine Protease Inhibitors - Inputs and Analysis
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Supplementary data of Ligand-induced Conformational Selection Predicts the Selectivity of Cysteine Protease Inhibitors paper. This dataset consists ofthe parametrized ligand (covalent and noncovalent form of ICR, ICK, ICL, IKR) and complexes files, sample of input files usedfor Molecular dynamics simulationsand analysis procedures, and the raw data ofresults.
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