Published November 1, 2019
| Version v1
Dataset
Open
Ligand-induced Conformational Selection Predicts the Selectivity of Cysteine Protease Inhibitors - ICL and IKR complexes MD
Authors/Creators
- 1. University of Sao Paulo
- 2. University of São Paulo
- 3. University of Nottingham
Description
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 topology of 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.
Notes
*ICL-CatK_2Round_2fr_dry.netcdf file is located in "Ligand-induced Conformational Selection Predicts the Selectivity of Cysteine Protease Inhibitors - Apo and Validation complexes MD" dataset DOI 10.5281/zenodo.3523307
Files
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(43.7 GB)
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Additional details
Related works
- Is continued by
- Dataset: 10.5281/zenodo.3523367 (DOI)
- Dataset: 10.5281/zenodo.3518308 (DOI)
- Dataset: 10.5281/zenodo.3523307 (DOI)