Atomistic Model for Nearly Quantitative Simulations of Langmuir Monolayers

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F18%3A00489866" target="_blank" >RIV/61388955:_____/18:00489866 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61388963:_____/18:00489870

Výsledek na webu

<a href="http://dx.doi.org/10.1021/acs.langmuir.7b02855" target="_blank" >http://dx.doi.org/10.1021/acs.langmuir.7b02855</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/acs.langmuir.7b02855" target="_blank" >10.1021/acs.langmuir.7b02855</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Atomistic Model for Nearly Quantitative Simulations of Langmuir Monolayers

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Atomistic Model for Nearly Quantitative Simulations of Langmuir Monolayers

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/GA17-06792S" target="_blank" >GA17-06792S: Plicní surfaktant v oxidačním stresu: simulace molekulární dynamiky a experimenty na Langmuirových filmech</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2018

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Langmuir

ISSN

0743-7463

e-ISSN

—

Svazek periodika

34

Číslo periodika v rámci svazku

7

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

8

Strana od-do

2565-2572

Kód UT WoS článku

000426013000022

EID výsledku v databázi Scopus

2-s2.0-85040966663