Interaction of O and OH radicals with a simple model system for lipids in the skin barrier: A reactive molecular dynamics investigation for plasma medicine

Jonas Van Der Paal, Stefaan Aernouts, Adri C.T. Van Duin, Erik C. Neyts, Annemie Bogaerts

Research output: Contribution to journalArticle

40 Citations (Scopus)

Abstract

Plasma medicine has been claimed to provide a novel route to heal wounds and regenerate skin, although very little is currently known about the elementary processes taking place. We carried out a series of ReaxFF-based reactive molecular dynamics simulations to investigate the interaction of O and OH radicals with lipids, more specifically with α-linolenic acid as a model for the free fatty acids present in the upper skin layer. Our calculations predict that the O and OH radicals most typically abstract a H atom from the fatty acids, which can lead to the formation of a conjugated double bond, but also to the incorporation of alcohol or aldehyde groups, thereby increasing the hydrophilic character of the fatty acids and changing the general lipid composition of the skin. Within the limitations of the investigated model, no formation of possibly toxic products was observed.

Original languageEnglish (US)
Article number395201
JournalJournal of Physics D: Applied Physics
Volume46
Issue number39
DOIs
StatePublished - Oct 2 2013

Fingerprint

fatty acids
medicine
Fatty acids
Lipids
Medicine
lipids
Molecular dynamics
Skin
molecular dynamics
Plasmas
Fatty Acids
alpha-Linolenic Acid
Poisons
interactions
Aldehydes
aldehydes
Nonesterified Fatty Acids
alcohols
Alcohols
routes

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Acoustics and Ultrasonics
  • Surfaces, Coatings and Films

Cite this

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Interaction of O and OH radicals with a simple model system for lipids in the skin barrier : A reactive molecular dynamics investigation for plasma medicine. / Van Der Paal, Jonas; Aernouts, Stefaan; Van Duin, Adri C.T.; Neyts, Erik C.; Bogaerts, Annemie.

In: Journal of Physics D: Applied Physics, Vol. 46, No. 39, 395201, 02.10.2013.

Research output: Contribution to journalArticle

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AU - Van Der Paal, Jonas

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AU - Neyts, Erik C.

AU - Bogaerts, Annemie

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