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Phospholipid molecules in aqueous systems have the ability to form aggregate structures i.e. liposomes. Previous molecular dynamics simulation study of the aggregation of several phospholipid species has been carried out using coarse-grained model. However, aggregation of phospholipid mixtures with cholesterol as well as beta-carotene have never been simulated before. This study reveals the aggregation profile of phospholipid assemblies with cholesterol and beta-carotene. Phospholipid species (DLPS, DOPS, and DLiPS), cholesterol and beta-carotene coarse-grained models were created using VMD (Visual Molecular Dynamics) package and simulated with NAMD (Scalable Molecular Dynamics) package. Analysis of system total energy and RMSD (Root Mean Square Deviation) was performed by VMD. The results indicate that the systems formed various metastable structures such as concave micelles, disc-like micelles, toroidal micelles, liposomes, and stable structures such as planar bilayers. In addition, the systems with 30% and 40% cholesterol were found to have the strongest potential forming liposomes compared to other concentrations, with or without beta-carotene. Addition of cholesterol increased the total energy value, membrane thickness, liposome diameter, and life span. The molecular dynamics simulation can predict that liposomes can encapsulate cholesterol and beta-carotene well. [ABSTRACT FROM AUTHOR]