Atomistic model for nearly quantitative simulations of Langmuir monolayers

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

Tutkimustuotos: ArtikkelijulkaisuArtikkeliTieteellinenvertaisarvioitu

Kuvaus

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.
Alkuperäiskielienglanti
LehtiLangmuir
Vuosikerta34
Numero7
Sivut2565–2572
Sivumäärä8
ISSN0743-7463
DOI - pysyväislinkit
TilaJulkaistu - 20 helmikuuta 2018
OKM-julkaisutyyppiA1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä, vertaisarvioitu

Tieteenalat

  • 114 Fysiikka
  • 116 Kemia
  • 1182 Biokemia, solu- ja molekyylibiologia

Lainaa tätä

Javanainen, Matti ; Lamberg, Antti ; Cwiklik, Lukasz ; Vattulainen, Ilpo Tapio ; Ollila, Samuli. / Atomistic model for nearly quantitative simulations of Langmuir monolayers. Julkaisussa: Langmuir. 2018 ; Vuosikerta 34, Nro 7. Sivut 2565–2572.
@article{f0b8b8d68030489893e5fabaec5332ac,
title = "Atomistic model for nearly quantitative simulations of Langmuir monolayers",
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.",
keywords = "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",
author = "Matti Javanainen and Antti Lamberg and Lukasz Cwiklik and Vattulainen, {Ilpo Tapio} and Samuli Ollila",
year = "2018",
month = "2",
day = "20",
doi = "10.1021/acs.langmuir.7b02855",
language = "English",
volume = "34",
pages = "2565–2572",
journal = "Langmuir",
issn = "0743-7463",
publisher = "American Chemical Society",
number = "7",

}

Atomistic model for nearly quantitative simulations of Langmuir monolayers. / Javanainen, Matti; Lamberg, Antti; Cwiklik, Lukasz; Vattulainen, Ilpo Tapio; Ollila, Samuli.

julkaisussa: Langmuir, Vuosikerta 34, Nro 7, 20.02.2018, s. 2565–2572.

Tutkimustuotos: ArtikkelijulkaisuArtikkeliTieteellinenvertaisarvioitu

TY - JOUR

T1 - Atomistic model for nearly quantitative simulations of Langmuir monolayers

AU - Javanainen, Matti

AU - Lamberg, Antti

AU - Cwiklik, Lukasz

AU - Vattulainen, Ilpo Tapio

AU - Ollila, Samuli

PY - 2018/2/20

Y1 - 2018/2/20

N2 - 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.

AB - 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.

KW - 114 Physical sciences

KW - 116 Chemical sciences

KW - 1182 Biochemistry, cell and molecular biology

KW - MOLECULAR-DYNAMICS SIMULATIONS

KW - FLUID LIPID LAYER

KW - LIQUID-VAPOR INTERFACE

KW - ADDITIVE FORCE-FIELD

KW - PARTICLE MESH EWALD

KW - LUNG SURFACTANT

KW - TEAR FLUID

KW - PHOSPHOLIPID MONOLAYER

KW - COMPUTER-SIMULATIONS

KW - PHASE COEXISTENCE

U2 - 10.1021/acs.langmuir.7b02855

DO - 10.1021/acs.langmuir.7b02855

M3 - Article

VL - 34

SP - 2565

EP - 2572

JO - Langmuir

JF - Langmuir

SN - 0743-7463

IS - 7

ER -