β-carotene is one of the major carotenoids beneficial to human health in the prevention of a variety of diseases. However, due to its hydrophobic nature, the bioavailability of β-carotene is very low. The solubilization of β-carotene in the duodenal mixed micelles is considered as a key step in their bioavailability. Therefore, understanding the factors and the molecular mechanisms behind their solubilization within the dietary mixed micelles are of great importance. Based on this motivation, the aim of this dissertation was to systematically investigate this phenomenon via extensive coarse-grained molecular dynamics simulations in three steps: (i) the characterization of the self-assembly and structure of the mixed micelles of bile salts and phospholipids at fasted and fed state conditions, (ii) determination of the effects of addition of the fatty acids with different chain lengths and degrees of unsaturation ,(iii) solubilization of different amounts of β-carotene in the selected mixed micelles. As it would be computationally too expensive to equilibrate the systems with full atomistic resolution, the MARTINI force field, which is a well-established model for lipid systems, was used. All the simulations were carried out using the GROMACS simulation package. Validations of results were made by comparison of the micellar properties with experimental data in the literature when available. The knowledge gained by this study provides important information to be utilized in the design of effective nutraceutical delivery systems that optimize the bioaccessibility of β-carotene.