Ligand-induced Conformational Selection Predicts the Selectivity of Cysteine Protease Inhibitors - apo and validation MD
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Supplementary data of Ligand-induced Conformational Selection Predicts the Selectivity of Cysteine Protease Inhibitors paper. This dataset consists ofmolecular dynamics simulations trajectories and topologyof Cruzain, Cathepsin K and Cathepsin L enzymes in it apo form, together with validation simulations.We ran five replicate 100ns simulations on each complex, with randomized initial velocities.
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