PDF(Pubmed)
Abstract：
Due to the dramatic increase in the number of patients with severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), designing new selective and sensitive sensors for the detection of this virus is of importance. In this research, by employing full atomistic molecular dynamics (MD) simulations, the interactions of the receptor-binding domain (RBD) of the SARS-CoV-2 with phosphorene and graphene nanosheets were analyzed to investigate their sensing ability against this protein. Based on the obtained results, the RBD interactions with the surface of graphene and phosphorene nanosheets do not have important effects on the folding properties of the RBD but this protein has unique dynamical behavior against each nanostructure. In the presence of graphene and phosphorene, the RBD has lower stability because due to the strong interactions between RBD and these nanostructures. This protein spreads on the surface and has lower structural compaction, but in comparison with graphene, RBD shows greater stability on the surface of the phosphorene nanosheet. Moreover, RBD forms a more stable complex with phosphorene nanosheet in comparison with graphene due to greater electrostatic and van der Waals interactions. The calculated Gibbs binding energy for the RBD complexation process with phosphorene and graphene are -200.37 and -83.65 kcal mol-1, respectively confirming that phosphorene has higher affinity and sensitivity against this protein than graphene. Overall, the obtained results confirm that phosphorene can be a good candidate for designing new nanomaterials for selective detection of SARS-CoV-2.
摘要：
由于严重急性呼吸道综合症冠状病毒2（SARS-CoV-2）的患者人数急剧增加，设计新的选择性和灵敏的传感器来检测这种病毒是很重要的。在这项研究中,通过采用全原子分子动力学(MD)模拟，分析了SARS-CoV-2的受体结合域（RBD）与磷烯和石墨烯纳米片的相互作用，以研究它们对该蛋白的感应能力。根据获得的结果，RBD与石墨烯和磷烯纳米片表面的相互作用对RBD的折叠性能没有重要影响，但是这种蛋白质对每种纳米结构都具有独特的动力学行为。在石墨烯和磷烯的存在下，由于RBD和这些纳米结构之间的强相互作用,RBD具有较低的稳定性。这种蛋白质在表面上扩散，结构压实度较低，但是与石墨烯相比，RBD在磷烯纳米片的表面上显示出更大的稳定性。此外，由于更大的静电和范德华相互作用,与石墨烯相比,RBD与磷烯纳米片形成更稳定的复合物。与磷烯和石墨烯的RBD络合过程的计算吉布斯结合能分别为-200.37和-83.65kcalmol-1，分别证实了磷烯对该蛋白质的亲和力和敏感性高于石墨烯。总的来说,所获得的结果证实，磷烯可以作为设计用于选择性检测SARS-CoV-2的新型纳米材料的良好候选者。
