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 2022
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 468594486

The SARS-CoV-2 virus poses a severe threat to our life and society. As the virus is mainly transmitted through aerosols, it is vital to understand its behaviour in aerosols. However, little is known on this behaviour; in particular, practically no information is available on the virus at the aerosols surface, which is important for many processes. The open questions that shall be answered in the present study include: does the virus have an affinity for the aerosol surface, or does it prefer to stay in the liquid bulk? How does the virus change the properties of the aerosol surface and, vice versa, how does the surface affect the virus? To obtain the answers, molecular dynamics simulations will be carried out in the project. In these challenging simulations, a part of the surface of the virus will be studied, with 1 – 4 spike proteins. In particular, free energy profiles will be determined, with the distance between the virus and the surface as order parameter. Moreover, plenty of other information will be provided, such as that on the conformation of the spike-proteins upon approaching the aerosol surface. Overall, the present study aims at elucidating the behaviour of the SARS-CoV-2 virus in aerosol droplets and thereby contributing to the development of strategies for handling contaminated aerosols.

• DFG Programme: Research Grants