Coarse-Grain Simulations of Skin Ceramide NS with Newly Derived Parameters Clarify Structure of Melted Phase

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F15%3A33156576" target="_blank" >RIV/61989592:15310/15:33156576 - isvavai.cz</a>

Výsledek na webu

<a href="http://pubs.acs.org/doi/full/10.1021/jp5092366" target="_blank" >http://pubs.acs.org/doi/full/10.1021/jp5092366</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/jp5092366" target="_blank" >10.1021/jp5092366</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Coarse-Grain Simulations of Skin Ceramide NS with Newly Derived Parameters Clarify Structure of Melted Phase

Popis výsledku v původním jazyce

Ceramides are lipids that are involved in numerous biologically, important structures (e.g., the strafuni comeum and ceramide-rich platforms) and processes (e.g., signal ttankluction and, membrane fusion), but their behavior is not fully understood. We report coarse-grain force, field parameters for N-lignoteryl-sphingosine (cerainide NS, also known as cerainide 2) that are consistent with the Martini force field. These parameterSimere optimized for simulation in the gel phase and validated against atbmistic srpiulations Coarse-grained simulations with our parameters provide areas per lipid, membrane thicknesses, and electron density profiles that are in good agreement with atomistic simulations. Properties of the ulated membranes are compared with available,experiniental,data. The obtained parameters were used to model the phase behavior of,Ceraiiiide NS as a funetion of ternperature and hydration. At low Water content and above the main phase transition temperature, the bilayet, melt

Název v anglickém jazyce

Coarse-Grain Simulations of Skin Ceramide NS with Newly Derived Parameters Clarify Structure of Melted Phase

Popis výsledku anglicky

Ceramides are lipids that are involved in numerous biologically, important structures (e.g., the strafuni comeum and ceramide-rich platforms) and processes (e.g., signal ttankluction and, membrane fusion), but their behavior is not fully understood. We report coarse-grain force, field parameters for N-lignoteryl-sphingosine (cerainide NS, also known as cerainide 2) that are consistent with the Martini force field. These parameterSimere optimized for simulation in the gel phase and validated against atbmistic srpiulations Coarse-grained simulations with our parameters provide areas per lipid, membrane thicknesses, and electron density profiles that are in good agreement with atomistic simulations. Properties of the ulated membranes are compared with available,experiniental,data. The obtained parameters were used to model the phase behavior of,Ceraiiiide NS as a funetion of ternperature and hydration. At low Water content and above the main phase transition temperature, the bilayet, melt

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

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

Rok uplatnění

2015

Kód důvěrnosti údajů

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

Název periodika

Journal of Physical Chemistry B

ISSN

1520-6106

e-ISSN

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Svazek periodika

119

Číslo periodika v rámci svazku

10

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

11

Strana od-do

3988-3998

Kód UT WoS článku

000351188300012

EID výsledku v databázi Scopus

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