TABLE 2.

Molecular simulations of PLGA and their significance to nanocarrier drug delivery properties.

Simulation type	Cargo	Property modeled	Experimental validation	Information obtained	References
Density functional theory	Doxorubicin, daunorubicin	Physicochemical properties, binding energy	Qualitative	Carrier-drug affinity, surface modification effects	Rahimi et al., 2012
Molecular dynamics	Curcumin, prednisolone, resveratrol	Binding energy	>85%	Carrier–drug affinity	Metwally and Hathout, 2015
Molecular dynamics	Oxaliplatin	Density Glass transition temperature	>96% >95%	Polymer degradation, drug release	Lange et al., 2016
Molecular dynamics, computational fluid dynamics, coarse grain	None	Shear stress, lipid-PLGA interaction energy	Qualitative	Loading capacity, release kinetics	Salvador-Morales et al., 2016
Finite element analysis	Rhodamine B	Diffusion, drug release	Qualitative	Polymer degradation, drug release	Milosevic et al., 2018
Molecular dynamics	Itraconazole	Binding energy	Qualitiative	Drug loading ability of carrier	Wilkosz et al., 2018
Molecular dynamcs	Melittin	Binding energy, radial distribution function	None	Protein-peptide interactions, encapsulation affinity	Asadzadeh and Moosavi, 2019