Dynamics insights into aggregation of phospholipid species with cholesterol and vitamin C

This paper provides dynamic insight into the aggregation profile of systems containing six different phospholipid species, cholesterol, and vitamin C thru Coarse-Grain Molecular Dynamics (CGMD) simulations. The simulation used 42 systems, each system was composed 220 molecules a varied number cholesterol (0, 11, 22, 33, 66, 88), 10 molecules. species were DLPE, DOPE, DLiPE, DOPS, DLiPS, DLiPC. We found curved bilayer, toroidal concave micelle, disc-like planar liposome structures in during 40 ns simulation. with ratio cholesterol:phospholipid between 15% 40% formed liposomes regardless species. Cholesterol is positioned bilayer while encapsulated aqueous core for all compositions. influences formation various encapsulation structure.