The study of interactions between biomolecules and nanomaterial surfaces is of great significance for the development of nanomaterials for biomedical applications. Recently, Science reported a novel graphene-like planar biphenylene network, which has attracted the attention of many researchers. In this paper, molecular dynamics simulation of DNA adsorption on the surface of biphenylene network was used to study the biocompatibility of DNA and biphenylene network. It is found by calculation that π − π stacking is the main source of DNA adsorption on the biphenylene network surface. The single-stranded DNA segment will lie flat and adsorb on the biphenyl surface. The 9 bases in single-stranded DNA are completely adsorbed to produce strong van der Waals interaction energy, resulting in severe damage to the molecular structure of ssDNA. However, double-stranded DNA molecules will be adsorbed vertically on the biphenylene network surface, and only the terminal 2 bases will be adsorbed. Meanwhile, the configuration of double-stranded DNA did not change much. In conclusion, biphenylene network has good biocompatibility to double-stranded DNA and is toxic to single-stranded DNA. It can open up the possibility of using biphenylene network in biomedicine, promote its application in the field of biomedicine in the future, and facilitate the design of DNA/biphenylene network nanomaterials. • Molecular dynamics simulations were conducted to study the adsorption process and interaction of ssDNA and dsDNA on a novel graphene-like biphenylene network (BPN) surface. • π − π stacking was the main driving force of DNA adsorption on the surface of BPN. • The ssDNA will lie flat on the surface of the BPN, but dsDNA is perpendicular to the surface of the BPN. • Most of the bases in ssDNA are adsorbed to the surface of BPN, while only the terminal bases in dsDNA are adsorbed. • SsDNA configuration will be destroyed by BPN, while dsDNA configuration is relatively well preserved.
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