title: Potential Interference of Protein-Protein Interactions by Graphyne.
abstract: Graphyne has attracted tremendous attention recently due to its many potentially superior properties relative to those of graphene. Although extensive efforts have been devoted to explore the applicability of graphyne as an alternative nanomaterial for state-of-the-art nanotechnology (including biomedical applications), knowledge regarding its possible adverse effects to biological cells is still lacking. Here, using large-scale all-atom molecular dynamics simulations, we investigate the potential toxicity of graphyne by interfering a protein-protein interaction (ppI). We found that graphyne could indeed disrupt the ppIs by cutting through the protein-protein interface and separating the protein complex into noncontacting ones, due to graphyne's dispersive and hydrophobic interaction with the hydrophobic residues residing at the dimer interface. Our results help to elucidate the mechanism of interaction between graphyne and ppI networks within a biological cell and provide insights for its hazard reduction.
authors.affiliation: Computational Biological Center, IBM Thomas J. Watson Research, Yorktown Heights, New York 10598, United States.|Department of Physics, Zhejiang University , Hangzhou 310027, China.
authors.forename: Binquan
authors.initials: B
authors.lastname: Luan
authors.affiliation: Computational Biological Center, IBM Thomas J. Watson Research, Yorktown Heights, New York 10598, United States.
authors.forename: Tien
authors.initials: T
authors.lastname: Huynh
authors.affiliation: Computational Biological Center, IBM Thomas J. Watson Research, Yorktown Heights, New York 10598, United States.|Department of Physics, Zhejiang University , Hangzhou 310027, China.|Department of Chemistry, Columbia University , New York, New York 10027, United States.
authors.forename: Ruhong
authors.initials: R
authors.lastname: Zhou
mesh_terms: D006108:Graphite / Q000737:chemistry*; D057927:Hydrophobic and Hydrophilic Interactions; D056004:Molecular Dynamics Simulation; D011485:Protein Binding; D011506:Proteins / Q000737:chemistry*
chemical_list: D011506:Proteins; D006108:Graphite