Taurodeoxycholate Aggregation Explored by Molecular Dynamics: Primary-To-Secondary Micelle Transition and Formation of Mixed Micelles with Fatty Acids.

Micelles formed by bile salts in aqueous solution are important for the solubilization of hydrophobic molecules in the gastrointestinal tract. The molecular level information about the mechanism and driving forces for primary-to-secondary micelle transition is still missing. In the current study, the micelle formation of 50 mM solutions of taurodeoxycholate (TDC) is studied by atomistic molecular dynamics simulations.

Interplay between bulk aggregates, surface properties and foam stability of nonionic surfactants.

In our previous study (Mustan et al. 2021) we showed that foams formed from two oil-soluble nonionic surfactants (Span 60 and Brij 72) can remain stable for more than 10 days at room temperature at high sugar concentration. The major aim of the current study is to reveal the interrelation between the surfactant structure and foam stability by investigating 6 polyoxyethelene alkyl ethers and 12 fatty acid esters with a wide variety of hydrophobic chain lengths (C12; C16; C18 and C18:1) and hydrophilic head-groups (sorbitol, glycerol, sucrose).

Revealing the Origin of the Specificity of Calcium and Sodium Cations Binding to Adsorption Monolayers of Two Anionic Surfactants.

The studied anionic surfactants linear alkyl benzene sulfonate (LAS) and sodium lauryl ether sulfate (SLES) are widely used key ingredients in many home and personal care products. These two surfactants are known to react very differently with multivalent counterions, including Ca. This is explained by a stronger interaction of the calcium cation with the LAS molecules, compared to SLES.

Molecular Dynamics Simulation of the Aggregation Patterns in Aqueous Solutions of Bile Salts at Physiological Conditions.

Classical molecular dynamics simulations are employed to monitor the aggregation behavior of six bile salts (nonconjugated and glycine- and taurine-conjugated sodium cholate and sodium deoxycholate) with concentration of 10 mM in aqueous solution in the presence of 120 mM NaCl. There are 150 ns trajectories generated to characterize the systems. The largest stable aggregates are analyzed to determine their shape, size, and stabilizing forces.