The Research About The Biological Effect Of New Two-dimensional Nanomaterial

Over the past few decades,with the great progress of the technological innovation,we have witnessed tremendous development of nanoscience and nanotechnology.The interactions between biomolecules and materials and the biomolecules adsorbed to the surface of material is a widespread phenomenon in nature.A large number of basic and theoretical researches about the design of advanced functional equipment applications,the generation of catalysts,new and improved energy related materials development important research areas.Behind these studies,theoretical calcula tions played an important role.Effective theoretical calculations can not only provide reliable predictive guidance for the experiment,but also can examine the completed experimental study.At the same time,with the development of the computer level and the popularity of the theoretical disciplines involved,the theoretical simulation of computer technology support in all aspects of research will play an increasingly important role.In this paper,the interactions between the two-dimensional nanomaterial nitrogenated graphene?C₂N?and the protein and the cell membrane were explored by using molecular dynamics simulation.We explain the mechanism of protein adsorption onto C₂N and the bio-friendly aspects of C₂N to the cell membrane at the molecular level.The high biocompatibility of C₂N,as a new type of material,can provide theoretical support for more suitable materials in biomedical researches.Firstly,we study the interaction between the recently reported nitrogenated graphene?C₂N?and prototypical protein?villin headpiece HP35?utilizing atomistic molecular dynamics simulations.Our simulations reveal that HP35 can form a stable binding with the C₂N monolayer.Although the C₂N-HP35 attractive interactions are constantly preserved,the binding strength between C₂N and the protein is mild and does not cause significant distortion in the protein's structural integrity.This intrinsic bio-friendly property of native C₂N is distinct from several widely studied nanomaterials,such as graphene,carbon nanotubes,and MoS2,which can induce severe protein denaturation.Interestingly,once the protein is adsorbed onto C ₂N surface,its transverse migration is highly restricted at the binding sites.This restriction is orchestrated by C₂N's periodic porous structure with negatively charged“holes”,where the basic residues–such as Lysine–can form stable interactions,thus functioning as“anchor points”in confining the protein displacement.We suggest that the mild,immobilized protein attraction and bio-friendly aspects of C₂N would make it a prospective candidate in bio-and medical-related applications.Then we investigated the effect of C₂N on the cell membrane?POPE?by using molecular dynamics simulations.O ur results found that C₂N can not embedded into the cell membrane but adsorption onto the surface of membrane with its plane tiled to the surface of the cell membrane so as not to affect the integrity of the cell membrane,which was different from the more studied material graphene.And this is also in agreement with the results we found in the study of the interaction between protein and C2N.Thus,we infer that this mild,immobilized protein,biocompatible nature of C2N can make C2N prospective candidate nanomaterial in biological and medical-related applications.