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

Journal article
Lipid membranes
Phopholipids
Author

Svetlana Baoukina, Luca Monticelli, Siewert J. Marrink, and D. Peter Tieleman

Doi

https://doi.org/10.1021/la702286h

Citation (APA 7)

Baoukina, S., Monticelli, L., Marrink, S. J., & Tieleman, D. P. (2007). Pressure− area isotherm of a lipid monolayer from molecular dynamics simulations. Langmuir, 23(25), 12617-12623.

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.