Molecular simulation study of the SARS-CoV-2 virus in aerosols

• Applicants: Professor Dr.-Ing. Hans Hasse; Professor Dr.-Ing. Simon Stephan
• Subject Area: Chemical and Thermal Process Engineering ; Technical Thermodynamics
• Term: from 2021 to 2023
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 468594486

• Final Report Year: 2024

Final Report Abstract

The airborne transmission via aerosols is the main transmission route of the SARS-CoV-2 virus. The behavior of the virus within aerosols and especially at droplet surfaces 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. In this project, 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, which is crucial for understanding the transmission route. The behavior of the spike protein at different distances to a vapor-liquid interface was studied systematically. The results reveal that the surface of the SARS-CoV-2 virus has a strong affinity to stay inside the bulk liquid phase. More specifically, we find that the spike protein bends when a vapor-liquid interfaces approaches the virus surface. This has important consequences for understanding the behavior of the virus during the dry-out of aerosol droplets, i.e. the virus particles prefer the liquid bulk phase.

Publications

• Molecular Dynamics Simulation of Spike Proteins of the SARS-CoV-2 Virus, The 27th Thermodynamics Conference 2022, 07.-09.09.2022, Bath, UK (Poster)
  F. Fleckenstein, S. Stephan & H. Hasse
  
• Molecular Dynamics Simulation of Spike Proteins of the SARS-CoV-2 Virus, Thermodynamik-Kolloquium 2022, 26.-28.09.2022, Chemnitz
  F. Fleckenstein, S. Stephan & H. Hasse
  
• Molecular simulation of spike proteins of the SARS-CoV-2 virus at vapor-liquid interfaces, International Workshop on Molecular Modeling and Simulation, 02.-03.03.2023, Frankfurt am Main (Talk)
  F. Fleckenstein, S. Stephan & H. Hasse
  
• Elucidating the behavior of the SARS-CoV-2 virus surface at vapor–liquid interfaces using molecular dynamics simulation. Proceedings of the National Academy of Sciences, 121(13).
  Fleckenstein, Florian; Stephan, Simon & Hasse, Hans