Cholates are biosynthesized in the liver and play an important role in making cholesterol soluble. They were of particular interest in this research project because of their planar and amphiphilic structure. This means that one side of the molecule is hydrophilic while the other side is hydrophobic. The structure of the micelle allows the hydrophobic side to face inward and the hydrophilic side to face outward. When placed in a system of water, ions, and cholesterol, the cholate molecules aggregate together to form micelles. The motivation for this research was to find out how many cholates would make up each micelle, how much cholesterol would become encapsulated in the micelles, and what shape micelles would form. By using GROningen MAchine for Chemical Simulations (GROMACS) and Visual Molecular Dynamics (VMD), answers to the previous questions were answered. The simulation lasted for twenty-three nanoseconds. During the simulation, cholates aggregated together to form four micelles. Three of the four micelles encapsulated cholesterol. Also, the micelles were spherically shaped. This research is useful for drug engineers because it provides a pathway to encapsulate hydrophobic medicines into these micelles for drug delivery.

Molecular dynamics simulation of the interaction between cholates and cholesterol

245th National Meeting (2013)

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