Nature Communications (Nov 2021)

Molecular insights into receptor binding energetics and neutralization of SARS-CoV-2 variants

  • Melanie Koehler,
  • Ankita Ray,
  • Rodrigo A. Moreira,
  • Blinera Juniku,
  • Adolfo B. Poma,
  • David Alsteens

DOI
https://doi.org/10.1038/s41467-021-27325-1
Journal volume & issue
Vol. 12, no. 1
pp. 1 – 13

Abstract

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Here, the authors combine single-molecule atomic force spectroscopy measurements and molecular dynamics simulations to investigate the binding of spike proteins from four SARS-CoV-2 variants of concern (VoC) to the human ACE2 receptor. They observe an increase in the RBD-ACE2 complex stability for several of the VoCs and derive how the mutations affect the kinetic, thermodynamic and structural properties of complex formation.