title: Molecular dynamics study of a phospholipid monolayer at a water/triglyceride interface: towards lipid emulsion modelling.
abstract: In order to mimic the surface of parenteral nutrition emulsion droplets, the first molecular dynamics simulation of a palmitoyloleoylphosphatidylcholine (POPC) monolayer at a water/triglyceride (trilinoleoylglycerol, LLL) interface was performed. Triglyceride influence was evaluated by comparing computed phospholipid properties to the ones in a similarly modelled hydrated POPC bilayer. As expected, polar head properties (molecular area, lipid hydration, headgroup orientation) were not affected by triglycerides. In contrast, slight differences were observed on phospholipid alkyl tail region (order parameter, diffusion, Van der Waals interactions). This first approach can reasonably be extended to a further more realistic multicomponent model of clinical nutrition emulsions.
authors.affiliation: Université Paris Descartes, Faculté des sciences pharmaceutiques et biologiques, Laboratoire de Biomathématique, EA 2498, 4 av. de l'Observatoire, 75006 Paris, France.
authors.forename: Gaëlle
authors.initials: G
authors.lastname: Henneré
authors.forename: Patrice
authors.initials: P
authors.lastname: Prognon
authors.forename: Françoise
authors.initials: F
authors.lastname: Brion
authors.forename: Ioannis
authors.initials: I
authors.lastname: Nicolis
mesh_terms: D000465:Algorithms; D019295:Computational Biology; D003198:Computer Simulation; D004655:Emulsions; D008051:Lipid Bilayers; D008956:Models, Chemical; D008968:Molecular Conformation; D010713:Phosphatidylcholines / Q000737:chemistry; D010743:Phospholipids / Q000737:chemistry*; D014280:Triglycerides / Q000737:chemistry*; D014867:Water / Q000737:chemistry*
chemical_list: D004655:Emulsions; D008051:Lipid Bilayers; D010713:Phosphatidylcholines; D010743:Phospholipids; D014280:Triglycerides; D014867:Water; C028694:1-palmitoyl-2-oleoylphosphatidylcholine