Title
Structural modification of the skin barrier by OH radicals : a reactive molecular dynamics study for plasma medicine Structural modification of the skin barrier by OH radicals : a reactive molecular dynamics study for plasma medicine
Author
Faculty/Department
Faculty of Sciences. Chemistry
Publication type
article
Publication
London ,
Subject
Physics
Chemistry
Source (journal)
Journal of physics: D: applied physics. - London
Volume/pages
48(2015) :15 , 12 p.
ISSN
0022-3727
0022-3727
Article Reference
155202
Carrier
E-only publicatie
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
While plasma treatment of skin diseases and wound healing has been proven highly effective, the underlying mechanisms, and more generally the effect of plasma radicals on skin tissue, are not yet completely understood. In this paper, we perform ReaxFF-based reactive molecular dynamics simulations to investigate the interaction of plasma generated OH radicals with a model system composed of free fatty acids, ceramides, and cholesterol molecules. This model system is an approximation of the upper layer of the skin (stratum corneum). All interaction mechanisms observed in our simulations are initiated by H-abstraction from one of the ceramides. This reaction, in turn, often starts a cascade of other reactions, which eventually lead to the formation of aldehydes, the dissociation of ceramides or the elimination of formaldehyde, and thus eventually to the degradation of the skin barrier function.
E-info
https://repository.uantwerpen.be/docman/iruaauth/e14d05/e6118ed0138.pdf
Full text (open access)
https://repository.uantwerpen.be/docman/irua/e41e0f/9746.pdf
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