Revealing graphene oxide toxicity mechanisms: A reactive molecular dynamics study

We report the first atomistic-scale study on graphene oxide (GO) toxicity, revealing potentially harmful chemical mechanisms of GO during its interactions with biomolecules. ReaxFF-based reactive molecular dynamics study was utilized to assess the impact of different functional groups on GO biocompatibility. Our study predicts different chemical reactions between the GO sheet and peptides that lead to reactive oxidative species (ROS), acidic or basic pHs and cell surface adhesions. We observe that cell-surface adhesion is a result of strong H-bonding and stable π–π stacking interaction. This stacking can also lead to the disruption of the polypeptide secondary structure.