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| Main Authors: | , , |
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| Format: | Recurso digital |
| Language: | |
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Zenodo
2026
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| Online Access: | https://doi.org/10.5281/zenodo.18315078 |
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Table of Contents:
- <p>All data are provided in compressed folders, one per ligand (for example, <code>ligand_dnp.zip</code>). Inside each folder, users will find:</p> <p><strong>Structural data:</strong> <code>.pdb</code> files corresponding to representative structures obtained over <strong>2200 ns</strong> of molecular dynamics for each protein–ligand complex.</p> <p><strong>Parameter and topology files (AMBER):</strong> <code>.inpcrd</code> (coordinates), <code>.prmtop</code> (topology), and <code>.frcmod</code> (ligand parameters) files.</p> <p>Additionally, in the main directory, the AMBER input files used for the different stages of the simulation are included: <code>min.in</code> (minimization), <code>heat.in</code> (heating), <code>equil.in</code> (equilibration), and <code>prod.in</code> (production).</p> <p>The folder structure is organized to facilitate the reproduction and verification of the results presented in the manuscript.</p>