Atomistic model for nearly quantitative simulations of Langmuir monolayers

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http://hdl.handle.net/10138/321527

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Javanainen , M , Lamberg , A , Cwiklik , L , Vattulainen , I T & Ollila , S 2018 , ' Atomistic model for nearly quantitative simulations of Langmuir monolayers ' , Langmuir , vol. 34 , no. 7 , pp. 2565–2572 . https://doi.org/10.1021/acs.langmuir.7b02855

Title: Atomistic model for nearly quantitative simulations of Langmuir monolayers
Author: Javanainen, Matti; Lamberg, Antti; Cwiklik, Lukasz; Vattulainen, Ilpo Tapio; Ollila, Samuli
Contributor: University of Helsinki, Department of Physics
University of Helsinki, Department of Physics
University of Helsinki, Institute of Biotechnology
Date: 2018-02-20
Language: eng
Number of pages: 8
Belongs to series: Langmuir
ISSN: 0743-7463
URI: http://hdl.handle.net/10138/321527
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.
Subject: 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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