《Table 1–Recent progress of molecular modeling in solid dispersions.Drugs Polymers》

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《Investigating the molecular dissolution process of binary solid dispersions by molecular dynamics simulations》

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Simulation methods References

Molecular dynamics（MD）simulation describes the molecular systems by mimicking the behavior of molecules at the atomistic level[8].Meanwhile，molecular simulation is able to calculate the physical properties of drug/excipient systems without costly experiments[9].Recent progress about molecular modeling studies for solid dispersions was summarized in Table 1.Our previous study used molecular modeling to investigate the solid state structure of ibuprofen/polymer SD by the simulated annealing method and provided an in silico protocol to the preparation of SD[19].Three polymers were selected as the carriers，including polyethylene glycol（PEG），poloxamer and polyvinylpyrrolidone（PVP）.Simulation results showed linear polymer chains form the random coils under heat and the drug molecules stick on the surface of polymer coils.This research provided more reasonable molecular images of solid dispersions than the existing theory.