Curious Binding Energy Increase between the Receptor-Binding Domain of the SARS-CoV‑2 Spike Protein and Angiotensin-Converting Enzyme 2 Adsorbed on a Silane Monolayer from Molecular Dynamics Simulations

• Published in: The journal of physical chemistry. B Vol. 125; no. 39; pp. 11078 - 11090
• Main Authors: Lecot, Solène, Chevolot, Yann, Phaner-Goutorbe, Magali, Yeromonahos, Christelle
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 07.10.2021
• Subjects: adsorption; Angiotensin-Converting Enzyme 2; B: Soft Matter, Fluid Interfaces, Colloids, Polymers, and Glassy Materials; bioactive properties; Biochemistry, Molecular Biology; Chemical Sciences; COVID-19; COVID-19 infection; energy; Gibbs free energy; Humans; hydrogen; Life Sciences; Microbiology and Parasitology; molecular dynamics; Molecular Dynamics Simulation; mutation; or physical chemistry; peptidyl-dipeptidase A; SARS-CoV-2; Severe acute respiratory syndrome coronavirus 2; silane; Silanes; Spike Glycoprotein, Coronavirus - genetics; Theoretical and; Virology; viruses

In the context of the COVID-19 outbreak since December 2019, antigenic tests are widely used, for diagnosis purposes, to detect the SARS-CoV-2 spike protein in nasopharyngeal fluid through its interactions with specific antibodies. However, the SARS-CoV-2 spike protein is subject to rapid mutations...