Ligand-induced Conformational Selection Predicts the Selectivity of Cysteine Protease Inhibitors - ICR and ICK complexes MD (Q6702447)
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Dataset published at Zenodo repository.
| Language | Label | Description | Also known as |
|---|---|---|---|
| English | Ligand-induced Conformational Selection Predicts the Selectivity of Cysteine Protease Inhibitors - ICR and ICK complexes MD |
Dataset published at Zenodo repository. |
Statements
Supplementary data of Ligand-induced Conformational Selection Predicts the Selectivity of Cysteine Protease Inhibitors paper. This dataset consists of molecular dynamics simulations trajectory and topologyof Cruzain, Cathepsin K and Cathepsin L enzymes in noncovalent and covalent complexes with selective ligand against Cruzain (ICR and CCR)and Cathepsin K (ICK and CCK). We ran five replicate 100ns simulations on each complex, with randomized initial velocities.
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1 November 2019
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