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Ligand-induced Conformational Selection Predicts the Selectivity of Cysteine Protease Inhibitors - apo and validation MD

<p>Supplementary data of "Ligand-induced Conformational Selection Predicts the Selectivity of Cysteine Protease Inhibitors" paper.</p> <p>This dataset consists of molecular dynamics simulations trajectories and topology of 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.</p>

ShareScore

36/100

Overall dataset sharing score

Score breakdown

These five areas show where the dataset supports — or may limit — practical reuse.

Stewardship: 8
Harmonization: 4
Access: 16
Reuse readiness: 8
Engagement: 0

Topics

Molecular dynamics simulation Cysteine protease Covalent reversible inhibitors

Ligand-induced Conformational Selection Predicts the Selectivity of Cysteine Protease Inhibitors - apo and validation MD

Score breakdown

Topics

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