Molecular Modelling of Skin Barrier

Result code in 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>

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

Molecular Modelling of Skin Barrier

Original language description

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.

Czech name

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Czech description

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Type

V_souhrn - Summary research report

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

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Project

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Continuities

N - Vyzkumna aktivita podporovana z neverejnych zdroju

Publication year

2014

Confidentiality

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.

Number of pages

58

Place of publication

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Publisher/client name

Procter & Gamble

Version

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