Molecular Dynamics Studies On The Interaction Between The Phosphorene And Protein

Phosphorene, as a novel two-dimensional nano-material, is regarded as an outstanding nano-material and will be applied in various fields after graphene, for its puckered honeycomb surface and significant characteristics in electronics. Thus it makes a very high requirements of biological safety and a comprehensive evaluation about the biocompatibility in the level of organism, cell and molecule is urgently needed. In this research, we use large scale molecular dynamics simulation to investigate the interaction between the phosphorene and the model protein (WW domain and HP35) in molecular level.1. The result shows that the nanotoxicity from phosphorene can lead two different models of disruption according to the contact orientation of WW domain on phosphorene:Ⅰ. Competing interaction:phosphorene can have the PRM desorbed from WW domain and block the binding sites. Interestingly, there is few effects on the structure of WW domain; Ⅱ. destroying interaction:phosphorene is able to disrupte the structure of β-sheet via adsorbing the third p strand in the p-sheet. And this disruption is also found in the system without PRM. The mixed model of disruption indicates that phosphorene as an outstanding nano-material plays a flexible role in the interaction between protein and nano-materials for its competing and destroying characteristics which are found in the zero-dimensional and one-dimensional nano-materials, respectively.2. Phosphorene is able not only disrupt structure of β-sheet in WW domain, but also disrupt the structure of α-helix in HP35. Because of the lack of the π-π stacking interaction between the phosphorene and aromatic residues, the disruptions from phosphorene are less severe than graphene. It indicates that the substitution of phosphorene for graphene in some fields is desirable.