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

SARS-CoV-2病毒对我们的生活和社会构成了严重威胁。由于病毒主要通过气溶胶传播，了解其在气溶胶中的行为至关重要。然而，人们对这种行为知之甚少；尤其是，实际上没有关于气雾剂表面病毒的信息，这对许多过程都很重要。本研究应回答的未决问题包括：病毒对气溶胶表面有亲和力，还是更喜欢停留在液体中？病毒如何改变气溶胶表面的性质，反之亦然，表面如何影响病毒？为了得到答案，该项目将进行分子动力学模拟。在这些具有挑战性的模拟中，将对病毒表面的一部分进行研究，其中包括1-4个刺突蛋白。特别是，将以病毒与表面之间的距离为序参数来确定自由能分布。此外，还将提供大量其他信息，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SARS-CoV-2病毒在气溶胶液滴中的行为，从而有助于制定处理受污染气溶胶的战略。

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.