Bile salts are major components of human bile and play an important role in the digestive process. They are molecules with planar geometry having a hydrophobic and a hydrophilic face respectively. In aqueous solution they aggregate in micelle structures that exhibit unique properties including their shape and size. Using molecular dynamics we studied the spontaneous aggregation of two bile salts: the glycocholate (GCH-) and cholate (CHD-). In our studies each system consists of 31 bile salts that were initially placed randomly in aqueous solution with ions of a total concentration (Na+, Cl-) of 0.15M. The simulations indicate that the bile salts aggregate spontaneously in about 50 ns into small micelles containing eight to ten cholates. We also report our findings of the effect of bile salts on the surface tension of water-vitamin E interface. Work supported by NSF-EPSCoR LA-SiGMA Grant #EPS-1003897, USDA Grant #2009-35603-05055 and by LONI and HPC@LSU.

Molecular dynamics simulation study of bile salt aggregation and interaction with vitamin E

245th National Meeting (2013)

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