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Understanding the interactions between sebum triglycerides and water: a molecular dynamics simulation study.

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Tascini et al 2017, Phys. Chem. Chem. Phys., Accepted Manuscript.pdfAccepted version17.94 MBAdobe PDFView/Open
Title: Understanding the interactions between sebum triglycerides and water: a molecular dynamics simulation study.
Authors: Tascini, AS
Noro, MG
Chen, R
Seddon, JM
Bresme, F
Item Type: Journal Article
Abstract: In recent years, sebum oil has been found to play a key role in the regulation of the hydration of the outermost layer of the skin, the stratum corneum. Understanding how a major component of the sebum oil, the triglyceride tri-cis-6-hexadecenoin (TG), interacts with water is an important step in gaining insight into the water regulation function of the sebum oil. Here we use molecular dynamics simulations to investigate the structural and interfacial properties of TG in bulk and at the air and water interface. Our model performs very well in reproducing experimental results, such as density, surface tensions and surface pressure area isotherms. We show that triglyceride molecules in the liquid phase assemble together, through the glycerol group, forming a single percolating network. TG-air interfaces orient the lipids with the interface enriched with the hydrophobic tails and the glycerol groups buried inside. When in contact with water, the TG molecules at the interface orient the glycerol group towards the water phase and adopt a characteristic trident conformation. Water is shown to penetrate the TG layer thanks to the interaction with the oxygen atoms of the TG molecules, which acts as a pathway for water diffusion. The activation energy for the passage of water is found to be ≈9.5kBT at 310 K, showing that the layer is permeable to water diffusion.
Issue Date: 2-Jan-2018
Date of Acceptance: 11-Dec-2017
URI: http://hdl.handle.net/10044/1/55652
DOI: https://dx.doi.org/10.1039/c7cp06889a
ISSN: 1463-9076
Publisher: Royal Society of Chemistry
Start Page: 1848
End Page: 1860
Journal / Book Title: Physical Chemistry Chemical Physics
Volume: 20
Copyright Statement: © The Royal Society of Chemistry 2017
Sponsor/Funder: Engineering & Physical Science Research Council (EPSRC)
Commission of the European Communities
Funder's Grant Number: EP/J003859/1
608184
Keywords: 02 Physical Sciences
03 Chemical Sciences
Chemical Physics
Publication Status: Published online
Appears in Collections:Faculty of Engineering
Chemistry
Chemical Engineering
Faculty of Natural Sciences



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