Interactions\nof the Biphenylene Network with α‑Helical\nand β‑Sheet Proteins: Molecular Dynamics Simulations

In recent years, nanomaterials have been widely used\nin the biomedical\nfield. The biphenylene network is a highly promising planar carbon\nnanomaterial. To better explore its biomedical applications, we need\nto understand the biological effects of the biphenylene network. To\ninvestigate the biological effects of the novel nanomaterial biphenylene\nnetwork, we used molecular dynamics simulations to study the interactions\nof the novel planar carbon nanomaterial biphenylene network with α-helical\nand β-sheet proteins. We found that both types of proteins adsorb\nflatly on the surface of the biphenylene network; the strong van der\nWaals interaction is the main adsorption force, while π–π\nstacking also provides an auxiliary force for the adsorption. When\nthe HP35 protein whose secondary structure is an α-helix was\nadsorbed on biphenylene network, the entire structure of α-helix\n2 was disrupted and α-helix 3 partly recovered its helical structure\nafter being disrupted. In contrast to the β-sheet YAP65 protein,\nonly part of the structure of β-sheet 1 was disrupted. Therefore,\nthe biocompatibility of the biphenylene network with the β-sheet\nYAP65 protein is better than that of the α-helical HP35 protein,\nwhich may be due to the different surface curvature of the protein’s\nsecondary structure. Our research promotes the application of the\nbiphenylene network in biomedicine and provides a theoretical basis\nand experimental direction for practical experiments.