Biological Effects Of Graphene-like Materials And The Design Of Functional Nanodevices

Biomedical and nanodevice applications of graphene-like nanomaterials have gained significant attention in the field of nanotechnology.However,the potential toxicity of these materials and their impact on human health and the environment must be carefully evaluated.Therefore,a thorough understanding of the biological effects of nanomaterials and their binding mechanisms with biomolecules is crucial for their safe and effective use in future biomedical applications.Moreover,by leveraging the unique properties of graphene-like materials,various nanodevices with diverse functions can be developed.Among them,the construction of heterostructures has emerged as a promising approach to integrate the exceptional performance of different materials and generate novel characteristics with significant application prospects.In this paper,we employ molecular dynamics simulations to investigate the interaction between graphene-like nanomaterials and protein molecules and design functional nanodevices based on the distinctive properties of graphene-like materials.The main research contents of this paper are as follows:First,we investigated the interaction of boron carbide(BC3)and polyaniline carbon nitride(C3N)nanosheets with proteins containing α-helical and β-sheet structures.Using molecular dynamics simulations,we analyzed the adsorption process and structural evolution of proteins on the two nanosheets and compared their binding properties.Our results showed that protein molecules can rapidly bind to the surfaces of both nanosheets and disrupt their native hydrogen bonds and secondary structures.Van der Waals interactions and π-π stacking were identified as the primary driving forces for the adsorption process.Furthermore,we observed that the adsorption strength of C3N for protein molecules was greater than that of BC3 for protein molecules.These fndings shed light on the biological effects of BC3 and C3N at the molecular level and guide their future applications in the field of biomedicine.Secondly,the significant difference in the adsorption of biological molecules by BC3 and C3N,along with their matched lattice structures,make them potential candidates for the synthesis of superior heterogeneous nanodevices.In this study,we developed two different types of nanodevices based on these materials:in-plane heterostructure and interlayer heterostructure,which have applications in various fields.For the in-plane heterostructure,we designed a novel two-dimensional(2D)funnel-shaped heterostructure platform that can manipulate peptide self-assembly states through an electric field switch.Specifically,when an external electric field is applied,the oligomer is driven through the 2D funnel and decomposed into single peptide chains under the restriction of the funnel.Upon removal of the electric field,these separated peptide chains spontaneously reassemble.This device partially controls the dynamic behavior of peptide self-assembly,providing a new means to further study the structure and properties of peptides.Furthermore,for the interlayer heterojunction,we designed nanodevice to promote the autonomous perforation of protein molecules for interlayer heterostructure.In the absence of external stimuli,due to the stronger attraction of C3N surface to residues,single-molecule proteins are attracted from the BC3 surface through the nanopores and transported to the C3N surface.This design improves the transport efficiency of proteins and provides new possibilities for applications in biomedicine and nanobiotechnology.Thirdly,we investigated a 2D nanomaterial with a wrinkled structure,α-phase phosphorene carbide(α-PC),whose wrinkled surface restricts the free migration of proteins to only the zigzag(groove)direction of α-PC,while migration along the armchair direction is limited by energy barriers.Leveraging this unique structural property,we developed a nano-channel based on α-PC,whose nanoscale grooves form a specific binding mode with nucleotides,thereby effectively regulating their electrical transport within the channel.Through simulation validation,we found that the speed difference between nucleotides was most pronounced at an electric field strength of 0.7 V/nm,enabling high-precision detection of nucleotides.Our study presents a novel solution for single-molecule detection and serves as a useful reference for designing high-precision nano-channels for detecting other biomolecules.This paper explores the regulations and physical mechanisms underlying the interaction between several representative nanomaterials and proteins.By utilizing these nanomaterials,we successfully developed two heterostructure devices and α-PC nanochannels,which allowed for the precise control and regulation of biological molecules.These research findings not only deepen our understanding of the biological effects of graphene-like nanomaterials,but also offer novel insights and approaches for designing and constructing nanodevices.Through nanoscale engineering,we can achieve higher sensitivity and resolution in detection,providing robust support for research and applications in the fields of biomedical and biotechnology.