ArticleThe journal of physical chemistry. B2023
Free Energy Simulations of Receptor-Binding Domain Opening of the SARS-CoV-2 Spike Indicate a Barrierless Transition with Slow Conformational Motions.
Article in The journal of physical chemistry. B, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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Who cites it
4 citing papers in PubMed.
- Structural dynamics and allosteric communication of a SARS-like bat coronavirus spike glycoprotein.Biophysical journal · 2026Article
- Computational Design and Expression of Headless Influenza Hemagglutinin Antigens Toward a Modular Universal Nanoparticle Vaccine.Antibodies (Basel, Switzerland) · 2026Article
- Immunoinformatic based Development of a Multi-Epitope Precision Vaccine Targeting Glycoprotein and RdRp of Oropouche Virus:Saudi medical journal · 2026Article
- Convergence and equilibrium in molecular dynamics simulations.Communications chemistry · 2024Article
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Authors and funding
2 authors.
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No grant is acknowledged in the PubMed record.
Abstract
Infection by sarbecoviruses begins with the attachment of the homotrimeric viral "spike" protein to the angiotensin-converting enzyme 2 receptor on the surface of mammalian cells. This requires one or more receptor-binding domains (RBDs) to be in the open (up) position. Here, we present the results of long molecular dynamics simulations with umbrella sampling (US) to compute a one-dimensional free energy profile of RBD opening/closing and the associated transition times. After ≃3.58
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