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病毒对我们的生活和社会构成了严重威胁。由于该病毒主要通过气溶胶传播，因此了解其在气溶胶中的行为至关重要。但是，这种行为知之甚少。特别是，实际上没有关于气溶胶表面病毒的信息，这对于许多过程很重要。本研究中应回答的开放问题包括：该病毒对气溶胶表面有亲和力，还是更喜欢留在液体体积中？病毒如何改变气溶胶表面的特性，反之亦然，表面如何影响病毒？为了获得答案，将在项目中进行分子动力学模拟。在这些挑战模拟中，病毒表面的一部分将进行研究，其中1-4个尖峰蛋白。特别是，将确定自由能曲线，将病毒和表面作为顺序参数之间的距离确定。此外，还将提供许多其他信息，例如接近气溶胶表面时尖峰蛋白的构象。总体而言，本研究旨在阐明气溶胶液滴中SARS-COV-2病毒的行为，从而有助于开发处理受污染的气溶胶的策略。