(28r) The Sars-Cov-2 Virus at Interfaces: A Molecular Dynamics Simulation Study

Aerosols play a major role in the transmission of the SARS-CoV-2 virus. The behavior of the virus within aerosols is therefore of fundamental importance. On the surface of a SARS-CoV-2 virus, there are about 40 spike proteins, which each have a length of about 20 nm. They are glycosylated trimers, which are highly flexible, due to their structure. These spike proteins play a central role in the intrusion of the virus into human host cells and are, therefore, a focus of vaccine development.
Up to now, no information is available in the literature on the behavior of the SARS-CoV-2 virus at vapor-liquid interfaces, as they are important in the aerosols, but also in many other problems related to the SARS-CoV-2 virus. It is, e.g. interesting to understand if the virus has an affinity for the interface and which consequences the contact with the interface has on the configuration of the spike proteins. Therefore, we have studied the behavior of spike proteins of the SARS-CoV-2 virus in the presence of a vapor-liquid interface by molecular dynamics (MD) simulations. Systematically, the behavior of the spike protein at different distance to a vapor-liquid interface were studied. The MD simulations were carried out with GROMACS. The results reveal that the spike protein of the SARS-CoV-2 virus has a strong affinity to stays inside the bulk liquid phase. Therefore, the spike protein bends when a vapor-liquid interfaces approaches the top of the protein. This has important consequences for understanding the behavior of the virus during the dry-out of aerosol droplets.