Published November 1, 2019
| Version v1
Dataset
Open
Ligand-induced Conformational Selection Predicts the Selectivity of Cysteine Protease Inhibitors - Inputs and Analysis
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 parametrized ligand (covalent and noncovalent form of ICR, ICK, ICL, IKR) and complexes files, sample of input files used for Molecular dynamics simulations and analysis procedures, and the raw data of results.
Files
Files
(485.3 MB)
| Name | Size | Download all |
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md5:1173a531f2b5284030ad1a5075de1cc5
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10.6 MB | Download |
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md5:dbbc8d1fa95d8dcb231ed07b9b03875f
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441.0 MB | Download |
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md5:1016c0a67998e0a08bb344e2d89e7f9e
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9.8 MB | Download |
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md5:67b686f944ce71f4814124729c0ce6d3
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1.9 MB | Download |
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md5:d6d9994ddae7c69a5cdcad1a754a1140
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8.1 MB | Download |
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md5:f92aa19547113c1530ee4c343fe635ec
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8.1 MB | Download |
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md5:48bc09dda61047220e9b41df43135c3c
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5.8 MB | Download |
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md5:1f5ae63d333ebef59f00d1a3caaa9696
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2.5 kB | Download |
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md5:e246edefb3378c01989b922aceabb915
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34.7 kB | Download |
Additional details
Related works
- Is continued by
- Dataset: 10.5281/zenodo.3518308 (DOI)
- Dataset: 10.5281/zenodo.3523307 (DOI)
- Dataset: 10.5281/zenodo.3522090 (DOI)