Deciphering the free energy landscapes of SARS-CoV-2 wild type and Omicron variant interacting with human ACE2

Pham Dang Lan, Daniel A. Nissley, Edward P. O’Brien, Toan T. Nguyen, Mai Suan Li

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The binding of the receptor binding domain (RBD) of the SARS-CoV-2 spike protein to the host cell receptor angiotensin-converting enzyme 2 (ACE2) is the first step in human viral infection. Therefore, understanding the mechanism of interaction between RBD and ACE2 at the molecular level is critical for the prevention of COVID-19, as more variants of concern, such as Omicron, appear. Recently, atomic force microscopy has been applied to characterize the free energy landscape of the RBD-ACE2 complex, including estimation of the distance between the transition state and the bound state, xu. Here, using a coarse-grained model and replica-exchange umbrella sampling, we studied the free energy landscape of both the wild type and Omicron subvariants BA.1 and XBB.1.5 interacting with ACE2.

Original languageEnglish (US)
Article number055101
JournalJournal of Chemical Physics
Issue number5
StatePublished - Feb 7 2024

All Science Journal Classification (ASJC) codes

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry

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