Molecular dynamics simulation of a mixed lipid emulsion model: Influence of the triglycerides on interfacial phospholipid organization

摘要: Abstract The lipid droplets, in total parenteral nutrition admixtures, are composed of triglycerides surrounded by a phospholipid monolayer. Physicochemical interactions between lipids and the other components critical for emulsion stability. To assess these at molecular level, we have constructed model mixed monolayer oil–water interface mimicking droplet surface. Physico-chemical properties this computed dynamics simulations, surface pressure–surface area compression isotherms air/water were recorded order to compare experimental data calculated values. Both triglyceride phases mixtures close composition commercial Ivelip ® 20% emulsion. In studied model, phase is formed 191 molecules four different formulas each 100 five zwitterionic or anionic phospholipids. Mixing phospholipids has strong influence on modifies hydrogen bonding network within interface. Comparison bilayer with same demonstrates that play an important role interfacial system. Phospholipid polar headgroups appear more hydrated, larger, tails disordered simulated than bilayer. electrostatic potential, however, same. Taken together, results demonstrate utility instead hydrated studying lipid–cations interactions. These simulations starting point further studies where calcium will be analyzed.