Theoretical Study On The Interaction Between Phosphorene And Biomolecules

In recent years,due to its unique properties and important applications,twodimensional nanomaterials have attracted extensive attention and in-depth research.In2014,the two research groups of Professor Yuanbo Zhang and Professor Chen Xianhui successfully prepared black phosphorus in the laboratory for the first time.Phosphorene(single-layer black phosphorus)has a wrinkled surface morphology,and similar to graphene,it has a two-dimensional single-element layered structure.Existing scientific research results have confirmed that phosphorene has cytotoxicity,but its underlying molecular mechanism is still unclear.However,phosphorus in aerobic environment is not stable,susceptible to oxidation.The photoelectronic and mechanical properties of phosphorene oxide(PO)are altered compared to the pristine phosphorene,which was not oxidized.At present,there have been in-depth studies on the optoelectronic properties of PO,but the theory of the interaction between PO and biomolecules is very rare,and it needs to be further studied urgently.In this paper,using the full-atom molecular dynamics simulation method,combined with biophysics,nanotoxicology and other related theories,I studied the interaction of phosphene nanosheets and phosphene oxide nanosheets with biomolecules,and discussed the effects of the two on cell membranes(phospholipid bilayer).At the same time,it reveals the interaction between phosphorene oxide and biomolecules under different oxidation modes and different oxidation concentrations.The research work mainly includes the following aspects:(1)The atomic details of the interaction between the phosphorene nanosheets and the cell membrane were studied,and the molecular mechanism of its cytotoxicity was revealed.We found that phosphorene nanosheets can penetrate into the cell membrane and extract a large amount of phospholipid molecules from it.This series of behaviors are mainly caused by the strong dispersion interaction between the nanosheets and the phospholipid molecules,and this behavior also leads to a decrease in the activity of cell.Due to the unique wrinkle structure of the phosphorene nanosheet,the extracted phospholipid molecules are arranged along the wrinkle direction.In addition,our results also show that the smaller phosphorene nanosheets will insert into the cell membrane along a specific direction,depending on the size and surface morphology of the phosphorene nanosheet and the thickness of the membrane.These findings may help understand the cytotoxicity of phosphenes and will benefit the future potential biomedical applications of phosphenes,such as biosensors and antibacterial agents.(2)The adhesion process and aggregation morphology of biomolecules on the surface of PO nanosheets were studied,and the specific binding of biomolecules on the surface and the effect of PO oxidation mode/oxidation concentration and the interaction of biomolecules were investigated.And quantitatively analyzed the adhesion process of biomolecules on the PO surface with different oxidation concentration/oxidation mode and the physical mechanism behind it.(3)We studied whether the size of the PO nanosheets will affect the effect of the PO nanosheets on the cell membrane,and investigate the effect of inserting the PO nanosheets on the self-diffusion of the cell membranes.It is found that the size of the nanosheets does not have a significant impact on the interaction with the cell membrane,and the insertion of PO nanosheets in the lipid membrane can enhance the diffusion of the remaining phospholipid molecules in the membrane...