Molecular dynamics (MD) simulation as a powerful tool is used to investigate the graphene oxide (GO) based drug delivery system in the process of drug loading, drug carrying and drug release. Doxorubicin (DOX), a widely used anticancer drug, is used as a drug model. The effect of different parameters including pH levels and the oxidation level of GO sheets on the drug loading mechanism is broadly discussed in this study. The drug release from the GO sheet using pH stimulus is explored and results confirmed that GO can release DOX molecules at acidic pH level
