Abstract：
To address the ongoing challenges posed by the SARS-CoV-2 and potentially stronger viruses in the future, the development of effective methods to fabricate patterned graphene (PG) and other precisely functional products has become a new research frontier. Herein, we modeled the \"checkerboard\" graphene (CG) and stripped graphene (SG) as representatives of PG, and studied their interaction mechanism with the target protein (Mpro) by molecular dynamics simulation. The calculation results on the binding strength and the root mean square deviation values of the active pocket revealed that PG is an effective platform for adsorption, immobilization, and destruction of Mpro. Specifically, CG is found to promote disruption of the active pocket for Mpro, but the presence of \"checkerboard\" oxidized regions inhibits the adsorption of Mpro. Meanwhile, the SG can effectively confine Mpro within the non-oxidized strips and enhances their binding strength, but doesn\'t play well on disrupting the active pocket. Our work not only elucidates the biological effects of PGs, but also provides guidance for their targeted and precise utilization in combating the SARS-CoV-2.
摘要：
为了应对SARS-CoV-2和未来可能更强的病毒带来的持续挑战，开发有效的方法来制造图案化石墨烯（PG）和其他精确功能产品已成为新的研究前沿。在这里，我们将“棋盘”石墨烯（CG）和剥离石墨烯（SG）建模为PG的代表，并通过分子动力学模拟研究了它们与靶蛋白(Mpro)的相互作用机制。结合强度和均方根偏差值的计算结果表明，PG是一个有效的吸附平台，固定化，以及Mpro的毁灭.具体来说,CG被发现促进Mpro活动口袋的破坏，但是“棋盘格”氧化区域的存在抑制了Mpro的吸附。同时,SG可以有效地将Mpro限制在非氧化条带内，并增强其结合强度，但并不能很好地破坏活跃的口袋。我们的工作不仅阐明了PG的生物学效应，但也为它们在抗击SARS-CoV-2中的针对性和精确利用提供了指导。
