Molecular Modelling of Skin Barrier

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F14%3A33151860" target="_blank" >RIV/61989592:15310/14:33151860 - isvavai.cz</a>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Molecular Modelling of Skin Barrier

Popis výsledku v původním jazyce

Here we report the developments on skin barrier membrane simulations. First we have studied skin barrier structure by means of coarse-grain molecular dynamics simulations and by means of electron micrographs from TEM. We have developed coarse-grain MARTINI force field for individual skin barrier components - ceramide and free fatty acids. After the validation against atomistic simulations, we have combined individual components within models proposed in the literature. Two of such models have shown to be stable, another two unstable. Next, we have also studied possibilities of advanced sampling method for molecular dynamics of skin barrier membrane - metadynamics - in order to generate free energy profiles and also mixing of individual components in any mixture membrane. The methodology is intended to represent one part of a larger project targeted at calculating bioavailability of permeants via skin absorption in collaboration with P&G.

Název v anglickém jazyce

Molecular Modelling of Skin Barrier

Popis výsledku anglicky

Here we report the developments on skin barrier membrane simulations. First we have studied skin barrier structure by means of coarse-grain molecular dynamics simulations and by means of electron micrographs from TEM. We have developed coarse-grain MARTINI force field for individual skin barrier components - ceramide and free fatty acids. After the validation against atomistic simulations, we have combined individual components within models proposed in the literature. Two of such models have shown to be stable, another two unstable. Next, we have also studied possibilities of advanced sampling method for molecular dynamics of skin barrier membrane - metadynamics - in order to generate free energy profiles and also mixing of individual components in any mixture membrane. The methodology is intended to represent one part of a larger project targeted at calculating bioavailability of permeants via skin absorption in collaboration with P&G.

Druh

V_souhrn - Souhrnná výzkumná zpráva

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

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Návaznosti

N - Vyzkumna aktivita podporovana z neverejnych zdroju

Rok uplatnění

2014

Kód důvěrnosti údajů

C - Předmět řešení projektu podléhá obchodnímu tajemství (§ 504 Občanského zákoníku), ale název projektu, cíle projektu a u ukončeného nebo zastaveného projektu zhodnocení výsledku řešení projektu (údaje P03, P04, P15, P19, P29, PN8) dodané do CEP, jsou upraveny tak, aby byly zveřejnitelné.

Počet stran výsledku

58

Místo vydání

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Název nakladatele resp. objednatele

Procter & Gamble

Verze

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