Computer Simulations of the Formation of Bile Salt Micelles and Bile Salt/DPPC Mixed Micelles in Aqueous Solutions

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

“…7,63 Detailed studies of micelle formation using models with explicit solvent, either all-atom or coarse-grained, are currently only possible at concentrations much higher than the physiologically relevant range; 6,64,65 only with implicit solvent, coarse-grained models do the physiologically relevant length-and time-scales become accessible. 31,[66][67][68] Our results indicate that the dominant mechanism of micelle size change in bile salt solutions is monomer addition or removal, even at concentrations 18 times higher than the critical micellar concentration, in agreement with recent ultrasonic studies of the kinetics of bile salt micelles. 58 The simulations do not support the popular assumption that bile micelles predominantly form in a two-stage process, by formation of oligomers and subsequent oligomer fusion to produce larger micelles.…”

Morphology of bile salts micelles and mixed micelles with lipolysis products, from scattering techniques and atomistic simulations

“…The structures generated upon the addition of low and intermediate quantities of BS were not analysed due to the presence of multiple structures over a range of length scales, which would have required several assumptions to be made. The disruption of the liposome morphology is likely due to the adsorption and/or incorporation of BS molecules onto/into the vesicles bilayers, inducing a gradual vesicle-to-micelle transition, as suggested elsewhere with sodium cholate [42,44,[91][92][93], sodium deoxycholate [42,44,91] and NaTC [56] with DPPC vesicles.…”

Bile salts and derivatives: Rigid unconventional amphiphiles as dispersants, carriers and superstructure building blocks

“…The micellar growth requires a sufficient concentration of background electrolyte such as NaCl and peaks at near lecithin/BS equimolar ratio, which suggests a strong binding interaction between the two species [32*]. Brownian dynamic simulations indicate that the BS fraction in the mixed micelles increases considerably with increasing BS/lipid concentration ratio and decreasing micelle size [33]. However, it is also observed that at low fractions BSs intercalate into lecithin vesicle bilayer.…”