Force-tuned Avidity of Spike Variant-ACE2 Interactions viewed on the Single-Molecule Level - MD simulations Dataset

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.

Details

system
box size (x-y-z) [nm]
Number of atoms

Spike +
1x ACE2, full length
33.44834  28.96711  57.95573
5,665,217

Spike +
1x ACE2, truncated
28.05757  24.29856  46.74417
3,203,907

Spike +
2x ACE2, truncated
28.30864  21.23141  48.40873
2,936,398

Spike +
3x ACE2, truncated
28.32733  21.24544  48.30436
2,936,588