Published December 5, 2022 | Version v1
Dataset Open

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

Creators

  • 1. Department of Experimental Applied Biophysics, Johannes Kepler University Linz; Linz, Austria.
  • 2. Department of Theoretical Biophysics, Max Planck Institute of Biophysics; Frankfurt am Main, Germany.
  • 3. Department of Biotechnology, Institute of Molecular Biotechnology, University of Natural Resources and Life Sciences, Vienna; Vienna, Austria.
  • 4. Department of Laboratory Medicine, Unit of Clinical Microbiology, Karolinska Institute and Karolinska University Hospital; Stockholm, Sweden.
  • 5. Apeiron Biologics; Vienna, Austria.
  • 6. Institute of Biochemistry, Biocenter, Goethe University Frankfurt; Frankfurt, Germany.
  • 7. Department of Applied Genetics and Cell Biology, Institute of Plant Biotechnology and Cell Biology, University of Natural Resources and Life Sciences, Vienna; Vienna, Austria.
  • 8. Institute of Molecular Biotechnology of the Austrian Academy of Sciences (IMBA); Vienna, Austria.

Description

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

Files

Files (562.0 MB)

Name Size Download all
md5:969f9274c40e5cded453ec2029583164
112.9 MB Download
md5:9bde3b47e92347ad861476cc6931f51d
112.3 MB Download
md5:bc21e1460b6369729d4731b1ea0f6b8b
215.2 MB Download
md5:014efd3465737f4ce67d70d7b7cd2f48
121.5 MB Download