A prominent feature of coronaviruses is the presence of a large glycoprotein spike protruding from a lipidic membrane. This glycoprotein spike determines the interaction of coronaviruses with the environment and the host. In this paper, we perform all atomic molecular dynamics simulations of the interaction between the SARS-CoV-2 trimeric glycoprotein spike and surfaces of materials. We considered a material with high hydrogen bonding capacity (cellulose) and a material capable of strong hydrophobic interactions (graphite). Initially, the spike adsorbs to both surfaces through essentially the same residues belonging to the receptor binding subunit of its three monomers. Adsorption onto cellulose stabilizes in this configuration, with the help of a large number of hydrogen bonds developed between cellulose and the three receptor-binding domains of the glycoprotein spike. In the case of adsorption onto graphite, the initial adsorption configuration is not stable and the surface induces a substantial deformation of the glycoprotein spike with a large number of adsorbed residues not pertaining to the binding subunits of the spike monomers.

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SARS-CoV-2刺突糖蛋白与不同表面之间相互作用的计算机模拟

冠状病毒的显着特征是存在从脂膜突出的大糖蛋白刺突。这种糖蛋白峰值决定了冠状病毒与环境和宿主之间的相互作用。在本文中，我们执行了SARS-CoV-2三聚体糖蛋白刺突与材料表面之间相互作用的所有原子分子动力学模拟。我们考虑了具有高氢键合能力的材料（纤维素）和具有强疏水性的材料（石墨）。最初，刺突通过属于其三个单体的受体结合亚基的基本上相同的残基吸附到两个表面上。在这种配置下，纤维素上的吸附稳定，借助于纤维素和糖蛋白刺突的三个受体结合结构域之间形成的大量氢键。在吸附到石墨上的情况下，初始吸附构型是不稳定的，并且表面引起糖蛋白刺突的实质变形，其中具有大量的吸附残基，这些残基与刺突单体的结合亚基无关。