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Pressure−Area Isotherm of a Lipid Monolayer from Molecular Dynamics Simulations

Open access
Baoukina, Svetlana, Monticelli, Luca, Marrink, Siewert J., Tieleman, D. Peter·2007·Langmuir

Abstract

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.

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Metadata

Authors
Baoukina, S., Monticelli, L., Marrink, S. J., & Tieleman, D. P.
Venue
Langmuir
Published
2007-11-01
Volume
23
Issue
25
Pages
12617-12623
ISSN
  • 0743-7463 (ISSN-L)
  • 1520-5827
OpenAlex
W2063824521
Cited by
180
References
1
FWCI
2.87
Type
journal article
Language
en
Open access
green

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