School of Physics and State Key Laboratory of Crystal Materials, Shandong University, Jinan, Shandong 250100, China.
College of Chemistry, Chemical Engineering and Materials Science, Collaborative Innovation Center of Functionalized Probes for Chemical Imaging in Universities of Shandong, Key Laboratory of Molecular and Nano Probes, Ministry of Education, Institute of Molecular and Nano Science, Shandong Normal University, Jinan, 250014, China.
Nanoscale. 2020 Feb 27;12(8):5209-5216. doi: 10.1039/c9nr08555f.
The unique puckered structure of α-phase phosphorene carbide (α-PC) results in anisotropic electronic and thermal transporting properties. In the present work, the interactions between a model protein, villin headpiece sub-domain (HP35), and the surface of α-PC and monolayer black phosphorus (MBP, another puckered nanostructure) were explored by molecular dynamic (MD) simulations. It is found that HP35 diffuses quickly only along the zigzag direction of the α-PC surface. On the MBP surface, HP35 migrates mainly along the zigzag direction but can also easily stride over the ridges and grooves along the armchair direction. Moreover, the mild binding strength between α-PC and HP35 does not cause distortion in the protein structure. The intrinsic biocompatibility of α-PC, which is distinct from several other widely studied nanomaterials, such as carbon nanotubes, graphene and MoS2, makes it a promising candidate in functional biomedical applications.
α-相磷碳化硅（α-PC）独特的皱缩结构导致其具有各向异性的电子和热输运性质。在本工作中，通过分子动力学（MD）模拟研究了模型蛋白（villin 头部片段亚结构域（HP35））与α-PC 和单层黑磷（MBP，另一种皱缩纳米结构）表面之间的相互作用。结果表明，HP35 仅沿着α-PC 表面的锯齿形方向快速扩散。在 MBP 表面，HP35 主要沿锯齿形方向迁移，但也可以沿着扶手椅方向轻松跨越脊和槽。此外，α-PC 和 HP35 之间的结合强度较弱，不会导致蛋白质结构变形。与其他几种广泛研究的纳米材料（如碳纳米管、石墨烯和 MoS2）相比，α-PC 的固有生物相容性使其成为功能生物医学应用中有前途的候选材料。
