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