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Abstract: Using all-atom molecular dynamics (MD) simulation, we have investigated the adsorption of protein GA module (GA53) onto graphene oxide (GO), compared with similar adsorption onto pristine graphene (PG). We find that: (1) the protein GA53 can be easily and firmly adsorbed onto the surface of GO and PG, but the binding sites are not specific; the main difference is that the secondary structure of GA53 can be well preserved in protein–GO system, while GA53 will partially lose its secondary structure after adsorbed on PG. (2) in protein–GO system, hydroxyl and epoxy groups increase the distance between protein and GO, which weaken their vdW interactions, meanwhile, hydrogen bonds and electrostatic interactions enhance their binding affinity. In protein–PG system, strong vdW interactions between residues of GA53 and PG have destroyed its secondary structure. (3) π–π stacking interactions still exist between aromatic residues and both the basal plane of GO and PG. In comparison with PG, our results suggest that GO presents better biocompatibility to preserve protein secondary structure when simultaneously absorbing protein. [Copyright &y& Elsevier]

[Display omitted] • A prior exploration of the potential biological effect of a carbon nitride (C 3 N 3). • The moderate adsorption of C 3 N 3 nanosheet to membrane. • The molecular insights and mechanism of the interaction between C 3 N 3 and membrane. • The specific attraction between C 3 N 3 pores and lipid heads. Recently, the novel hole-containing carbon nitride C 3 N 3 nanomaterial was successfully synthesized, featuring outstanding and unique mechanical and electrical properties. However, to fully exploit this nanomaterial in biomedical applications, information regarding its biocompatibility is necessary. Herein, by using all-atom molecular dynamics simulations, we evaluate the interactions between a C 3 N 3 nanosheet and a critical cellular component, that is, a lipid membrane bilayer. Our results indicate that the C 3 N 3 nanosheet is able to interact with the lipid bilayer surface without affecting the membrane's structural integrity. Moreover, our results showed that the C 3 N 3 nanosheet is adsorbed on the surface of the lipid bilayer without inflicting any structural damage to the membrane, regardless of the conditions of the system (that is, with and without restrains in the C 3 N 3 nanosheet). Also, we found that both energy contributions, namely vdW and Coulomb energies, conjointly mediated the C 3 N 3 adsorption process. In comparison and as expected, pristine graphene significantly disturbed the membrane structure. Perpendicularly-oriented-sheet simulations described the significance of the surface charges of the C 3 N 3 nanosheet in prohibiting its insertion into the membrane. Detailed analysis indicated that the electrostatic attraction between the pores in the C 3 N 3 structure and the lipid head amino groups stabilized the interaction restricting the insertion of the C 3 N 3 structure deeper into the membrane. Our results suggested the importance of the negatively charged C 3 N 3 pores when interacting with lipid membranes. Our findings shed light on the potential compatibility of C 3 N 3 with biomembranes and its underlying molecular mechanism, which might provide a useful foundation for the future exploration of this 2D nanomaterial in biomedical applications. [ABSTRACT FROM AUTHOR]