Pressure-area isotherm of a lipid monolayer from molecular dynamics simulations.
We calculated the pressure-area isotherm of a dipalmitoyl-phosphatidylcholine (DPPC) lipid monolayer from molecular dynamics simulations using a coarse-grained molecular model. We characterized the monolayer structure, geometry, and phases directly from the simulations and compared the calculated isotherm to experiments. The calculated isotherm shows liquid-expanded and liquid-condensed phases and their coexistence plateau. At high pressure, the monolayer surface is rippled; upon further compression, the monolayer undergoes a collapse. We studied the effect of temperature and system size on the isotherm slope and phase coexistence region. Thermodynamic and dynamic properties of the monolayer phases were also investigated.
Baoukina
Svetlana
S
Department of Biological Sciences, University of Calgary, Calgary, Alberta, Canada.
Monticelli
Luca
L
Marrink
Siewert J
SJ
Tieleman
D Peter
DP
D015060:1,2-Dipalmitoylphosphatidylcholine / Q000737:chemistry*; D003198:Computer Simulation; D008567:Membranes, Artificial; D008956:Models, Chemical; D011312:Pressure; D013816:Thermodynamics
D008567:Membranes, Artificial; D015060:1,2-Dipalmitoylphosphatidylcholine