Force-tuned Avidity of Spike Variant-ACE2 Interactions viewed on the Single-Molecule Level - MD simulations Dataset
<p>Models of SARS-CoV-2 virus spike protein bound to 1-3 of ACE2 receptors embedded in lipid nanodisks. Systems include all files in GROMACS format needed to reproduce simulations performed in the "Force-tuned Avidity of Spike Variant-ACE2 Interactions viewed on the Single-Molecule Level" article.</p> <p> </p> <table> <caption>Details</caption> <thead> <tr> <th scope="col">system</th> <th scope="col">box size (x-y-z) [nm]</th> <th scope="col">Number of atoms</th> </tr> </thead> <tbody> <tr> <td>Spike +<br> 1x ACE2, full length</td> <td>33.44834 28.96711 57.95573</td> <td>5,665,217</td> </tr> <tr> <td>Spike +<br> 1x ACE2, truncated</td> <td>28.05757 24.29856 46.74417</td> <td>3,203,907</td> </tr> <tr> <td>Spike +<br> 2x ACE2, truncated</td> <td>28.30864 21.23141 48.40873</td> <td>2,936,398</td> </tr> <tr> <td>Spike +<br> 3x ACE2, truncated</td> <td>28.32733 21.24544 48.30436</td> <td>2,936,588</td> </tr> </tbody> </table>
ShareScore
36/100
Overall dataset sharing score
Score breakdown
These five areas show where the dataset supports — or may limit — practical reuse.
- Stewardship
- 8
- Harmonization
- 4
- Access
- 16
- Reuse readiness
- 8
- Engagement
- 0