A DMPA Langmuir monolayer study: from gas to solid phase. An atomistic description by molecular dynamics Simulation.
In this work, a DMPA Langmuir monolayer at the air/water interface was studied by molecular dynamics simulations. Thus, an atomistic picture of a Langmuir monolayer was drawn from its expanded gas phase to its final solid condensed one. In this sense, some properties of monolayers that were traditionally poorly or even not reproduced in computer simulations, such as lipid domain formation or pressure-area per lipid isotherm, were properly reproduced in this work. Thus, the physical laws that control the lipid domain formation in the gas phase and the structure of lipid monolayers from the gas to solid condensed phase were studied. Thanks to the atomistic information provided by the molecular dynamics simulations, we were able to add valuable information to the experimental description of these processes and to access experimental data related to the lipid monolayers in their expanded phase, which is difficult or inaccessible to study by experimental techniques. In this sense, properties such as lipids head hydration and lipid structure were studied.
Giner-Casares
J J
JJ
Universidad de Córdoba, Dpto. Química Física y TermodinAmica Aplicada, Ed. Marie Curie, Campus de Rabanales, 14014 Córdoba, Spain.
Camacho
L
L
Martín-Romero
M T
MT
Cascales
J J López
JJ
D000388:Air; D000814:Aniline Compounds / Q000737:chemistry*; D003198:Computer Simulation; D008055:Lipids / Q000737:chemistry; D008956:Models, Chemical; D044367:Phase Transition; D053835:Unilamellar Liposomes / Q000737:chemistry; D014867:Water / Q000737:chemistry*
D000814:Aniline Compounds; D008055:Lipids; D053835:Unilamellar Liposomes; D014867:Water; C050795:N,N-dimethyl-4-anisidine