Molecular Dynamics Simulations of Mixed Micelles Modeling Human Bile

Molecular dynamics simulations of mixed micelles modeling human bile.

Extensive molecular dynamics (MD) simulations of binary systems of phospholipids and bile salts, a model for human bile, have been performed. Recent progress in hardware and software development allows simulation of the spontaneous aggregation of the constituents into small mixed micelles, in agreement with experimental observations. The MD simulations reveal the structure of these micelles at ...

Molecular Dynamics Simulations of the Interior of Aqueous Reverse Micelles

Aqueous reverse micelles, which are surfactant aggregates in nonpolar solvents that enclose packets of aqueous solution, have been widely studied experimentally and theoretically, but much remains unknown about the properties of water in the interior. The few previous molecular dynamics simulations of reverse micelles have not examined how the micelle size affects these properties. We have mode...

Molecular Dynamics Simulations of Polymers and Micelles at Interfaces

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

We examine the mechanism of formation of micelles of dihydroxy bile salts using a coarse-grained, implicit solvent model and Langevin dynamics simulations. We find that bile salt micelles primarily form via addition and removal of monomers, similarly to surfactants with typical head-tail molecular structures, and not via a two-stage mechanism - involving formation of oligomers and their subsequ...

Modeling Nanocomposites for Molecular Dynamics (md) Simulations