Nano drug-carrying system has become a research hotspot in the field of biomedicine in recent years because of its characteristics of improving pharmacokinetic properties

reducing toxicity

controlling dissolution

and targeting. Molecular simulation is a novel resource-saving prediction method that can be used to simulate the formation

behavior

and structure changes of nanoparticles under different conditions. The calculation results can help predict the materials required for experiments. This review introduces simulation methods at different scales

including all-atomic molecular dynamics (AAMD)

Monte Carlo (MC)

coarse-grained molecular dynamics (CGMD) and dissipative particle dynamics (DPD) methods

and the theoretical basis and the latest simulation progress are described.