Pressure-area isotherm of a lipid monolayer from molecular dynamics simulations

Langmuir. 2007 Dec 4;23(25):12617-23. doi: 10.1021/la702286h. Epub 2007 Nov 1.

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.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • 1,2-Dipalmitoylphosphatidylcholine / chemistry*
  • Computer Simulation*
  • Membranes, Artificial*
  • Models, Chemical*
  • Pressure
  • Thermodynamics*

Substances

  • Membranes, Artificial
  • 1,2-Dipalmitoylphosphatidylcholine