Micelle formation of bile salts and zwitterionic derivative as studied by two-dimensional NMR spectroscopy

Kinetics of formation of bile salt micelles from coarse-grained Langevin dynamics simulations

“….10), which are almost non-existent for other surfactants. 21,22,[24][25][26][28][29][30][31][32] Molecular dynamics simulations using all-atom [28][29][30] and coarse-grained 31 models, indicate that both oligomers and micelles are primarily stabilized by hydrophobic interactions, in agreement with experimental data that indicates that micellization is entropy-driven because of the release of water molecules from the hydrophobic face of the bile salts. [32][33][34] While the static properties of pure bile micelles are reasonably well characterized as summarized above, considerably less is known about their mechanism of formation.…”

Self-assembly in aqueous bile salt solutions

“…The structure of oligomers and micelles has also been investigated by one-and two-dimensional NMR combined with molecular mechanics calculations [50,51]. These studies indicate that the aggregates are stabilized by hydrophobic interactions and reduced electrostatic repulsion between the charged acidic groups [50].…”

Competitive solubilization of cholesterol and six species of sterol/stanol in bile salt micelles

“…We cannot microscopically estimate how the side chain affects solubilization. Some studies have reported the average structure of bile salt of micelles using powerful NMR methods or computer simulations (Funasaki et al, 2006). However, it has been difficult to find the solubilization sites for cholesterol or sterols/stanols by NMR, given that bile salt and sterols have similar molecular structures (Matsuoka et al, 2007b).…”