Published November 1, 2019 | Version v1
Dataset Open

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

Authors/Creators

  • 1. University of São Paulo
  • 2. University of Nottingham

Description

Supplementary data of "Ligand-induced Conformational Selection Predicts the Selectivity of Cysteine Protease Inhibitors" paper.

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.

Files

Files (17.3 GB)

Name Size
md5:2b7402b34a66c4d1c6bf51613c71eb74
4.0 GB Download
md5:41d3fc7bba27f585a1fd53f57e05d34a
1.4 MB Download
md5:fe39b98dfa4a8639965088680b502a9d
4.0 GB Download
md5:7e959b9b5ec31b5a5e21b676d5e5c274
1.4 MB Download
md5:c9871a8013f27acbb33ef9cc579782f5
3.8 GB Download
md5:596f1eed859c4c1daeb8d0be56dd3820
1.4 MB Download
md5:890d189df41461c62ca8fc9d648e233e
4.0 GB Download
md5:30bc247209b11d6425143749be82d263
1.5 MB Download
md5:d0f28bc79cfd7ed0b7614af1541050a1
1.6 GB Download

Additional details

Related works

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Dataset: 10.5281/zenodo.3522090 (DOI)
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