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

Related Organizations

Austrian Academy of Sciences
Austria
Karolinska Institute
Sweden
University of Natural Resources and Life Sciences
Austria
Karolinska University Hospital
Sweden
Institute of Molecular Biotechnology
Austria

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Keywords

SARS-CoV-2 ACE2, MD, molecular dynamics simulations, atomic force microscope, AFM

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