Atomistic model for nearly quantitative simulations of Langmuir monolayers

Matti Javanainen, Antti Lamberg, Lukasz Cwiklik, Ilpo Tapio Vattulainen, Samuli Ollila

Research output: Contribution to journalArticleScientificpeer-review

Abstract

Lung surfactant and a tear film lipid layer are examples of biologically relevant macromolecular structures found at the air–water interface. Because of their complexity, they are often studied in terms of simplified lipid layers, the simplest example being a Langmuir monolayer. Given the profound biological significance of these lipid assemblies, there is a need to understand their structure and dynamics on the nanoscale, yet there are not many techniques able to provide this information. Atomistic molecular dynamics simulations would be a tool fit for this purpose; however, the simulation models suggested until now have been qualitative instead of quantitative. This limitation has mainly stemmed from the challenge to correctly describe the surface tension of water with simulation parameters compatible with other biomolecules. In this work, we show that this limitation can be overcome by using the recently introduced four-point OPC water model, whose surface tension for water is demonstrated to be quantitatively consistent with experimental data and which is also shown to be compatible with the commonly employed lipid models. We further establish that the approach of combining the OPC four-point water model with the CHARMM36 lipid force field provides nearly quantitative agreement with experiments for the surface pressure–area isotherm for POPC and DPPC monolayers, also including the experimentally observed phase coexistence in a DPPC monolayer. The simulation models reported in this work pave the way for nearly quantitative atomistic studies of lipid-rich biological structures at air–water interfaces.
Original languageEnglish
JournalLangmuir
Volume34
Issue number7
Pages (from-to)2565–2572
Number of pages8
ISSN0743-7463
DOIs
Publication statusPublished - 20 Feb 2018
MoE publication typeA1 Journal article-refereed

Fields of Science

  • 114 Physical sciences
  • 116 Chemical sciences
  • 1182 Biochemistry, cell and molecular biology
  • MOLECULAR-DYNAMICS SIMULATIONS
  • FLUID LIPID LAYER
  • LIQUID-VAPOR INTERFACE
  • ADDITIVE FORCE-FIELD
  • PARTICLE MESH EWALD
  • LUNG SURFACTANT
  • TEAR FLUID
  • PHOSPHOLIPID MONOLAYER
  • COMPUTER-SIMULATIONS
  • PHASE COEXISTENCE

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