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