Atomistic Model for Nearly Quantitative Simulations of Langmuir Monolayers
The result's identifiers
Result code in 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>
Alternative codes found
RIV/61388963:_____/18:00489870
Result on the web
<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>
Alternative languages
Result language
angličtina
Original language name
Atomistic Model for Nearly Quantitative Simulations of Langmuir Monolayers
Original language description
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.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
<a href="/en/project/GA17-06792S" target="_blank" >GA17-06792S: Lung surfactant under oxidative stress: molecular dynamics simulations and Langmuir film experiments</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2018
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Langmuir
ISSN
0743-7463
e-ISSN
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Volume of the periodical
34
Issue of the periodical within the volume
7
Country of publishing house
US - UNITED STATES
Number of pages
8
Pages from-to
2565-2572
UT code for WoS article
000426013000022
EID of the result in the Scopus database
2-s2.0-85040966663