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

气溶胶中 SARS-CoV-2 病毒的分子模拟研究

• 批准号: 468594486
• 负责人: Professor Dr.-Ing. Hans Hasse
• 金额: --
• 依托单位: Lehrstuhl für Thermodynamik (LTD)
• 依托单位国家: 德国
• 项目类别: Research Grants
• 财政年份: 2021
• 资助国家: 德国
• 起止时间: 2020-12-31 至 2021-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/468594486?language=en
• 关键词: Molecular; simulation; study; SARS; CoV

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.

SARS-COV-2病毒在气溶胶中构成了严重的生活和社会。病毒对气溶胶表面液体具有亲和力？另外，有1-4个尖峰蛋白，并作为阶次参数。有助于制定处理受污染的气溶胶的策略。