About: Molecular Modelling of Skin Barrier

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An Entity of Type : http://linked.opendata.cz/ontology/domain/vavai/Vysledek, within Data Space : linked.opendata.cz associated with source document(s)

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
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. 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. (en)
Title	Molecular Modelling of Skin Barrier Molecular Modelling of Skin Barrier (en)
skos:prefLabel	Molecular Modelling of Skin Barrier Molecular Modelling of Skin Barrier (en)
skos:notation	RIV/61989592:15310/14:33151860!RIV15-MSM-15310___
http://linked.open...avai/riv/aktivita	N
http://linked.open...avai/riv/aktivity	N
http://linked.open...vai/riv/dodaniDat	2015
http://linked.open...aciTvurceVysledku	Otyepka, Michal Berka, Karel Sovová, Žofie Jurečka, Petr Paloncýová, Markéta
http://linked.open.../riv/druhVysledku	V/S - Souhrnná výzkumná zpráva
http://linked.open...iv/duvernostUdaju	C - Předmět podléhá obchodnímu tajemství (§17 až 20 Obchodního zákoníku), ale některé údaje jsou upraveny tak, aby byly zveřejnitelné
http://linked.open...titaPredkladatele	Univerzita Palackého v Olomouci / Přírodovědecká fakulta
http://linked.open...dnocenehoVysledku	30295
http://linked.open...ai/riv/idVysledku	RIV/61989592:15310/14:33151860
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	skin barrier, membranes, skin permeation, metadynamics (en)
http://linked.open.../riv/klicoveSlovo	metadynamics membranes skin barrier skin permeation
http://linked.open...ontrolniKodProRIV	[86B6099395D3]
http://linked.open...telVyzkumneZpravy	Procter & Gamble
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	5 (xsd:int)
http://linked.open...cetTvurcuVysledku	5 (xsd:int)
http://linked.open...UplatneniVysledku	2014
http://linked.open...iv/tvurceVysledku	Otyepka, Michal Berka, Karel Sovová, Žofie Jurečka, Petr Paloncýová, Markéta
http://linked.open...rzeVyzkumneZpravy	Neuveden
number of pages	58 (xsd:int)
http://localhost/t...ganizacniJednotka	15310

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