ArticleJournal of molecular modeling2019
Structural and barrier properties of the skin ceramide lipid bilayer: a molecular dynamics simulation study.
Article in Journal of molecular modeling, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 11 papers.
What it found
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Who cites it
11 citing papers in PubMed.
- Multiscale simulation of stratum corneum lipid mixtures: effects of ceramide headgroups on structural organization and hydrogen bonding networks.International journal of pharmaceutics · 2026Article
- New Coarse-Grained Models for Stratum Corneum Ceramides Reveal Headgroup-Dependent Structural Organization.The journal of physical chemistry. B · 2025Article
- Topical dexpanthenol effects on physiological parameters of the stratum corneum by Confocal Raman Microspectroscopy.Skin research and technology : official journal of International Society for Bioengineering and the Skin (ISBS) [and] International Society for Digital Imaging of Skin (ISDIS) [and] International Society for Skin Imaging (ISSI) · 2023Article
- Role of ceramides in diabetic foot ulcers (Review).International journal of molecular medicine · 2023Review
- Using molecular simulation to understand the skin barrier.Progress in lipid research · 2022Review
- Vegetable Butters and Oils as Therapeutically and Cosmetically Active Ingredients for Dermal Use: A Review of Clinical Studies.Frontiers in pharmacology · 2022Review
- Mechanistic Understanding from Molecular Dynamics in Pharmaceutical Research 2: Lipid Membrane in Drug Design.Pharmaceuticals (Basel, Switzerland) · 2021Review
- Lipid-based nanoparticles for psoriasis treatment: a review on conventional treatments, recent works, and future prospects.RSC advances · 2021Review
- Development and application of coarse-grained MARTINI model of skin lipid ceramide [AP].Journal of molecular modeling · 2020Article
- Molecular mechanism of the skin permeation enhancing effect of ethanol: a molecular dynamics study.RSC advances · 2020Article
- State of the Art in Stratum Corneum Research. Part II: Hypothetical Stratum Corneum Lipid Matrix Models.Skin pharmacology and physiology · 2020Review
Corrections and comments
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Authors and funding
3 authors.
Funding
Abstract
Skin provides excellent protection against the harsh external environment and foreign substances. The lipid matrix of the stratum corneum, which contains various kinds of ceramides, plays a major role in the barrier function of the skin. Here we report a study of the effects of ceramide type on the structural and transport properties of ceramide bilayers using molecular dynamics (MD) simulations. Specifically, the effects of headgroup chemistry (number and positions of hydroxyl groups) and tail structure (unsaturation of the sphingoid moiety) on the structural and transport properties of various ceramide bilayers at 310 K were analyzed. Theoretical results for structural properties such as area per lipid, bilayer thickness, lateral arrangement, order parameter, and hydrogen bonding are reported here and compared with corresponding experimental data. Our study revealed that the presence of a double bond disrupts the bilayer packing, which leads to a low area compressibility modulus, a large area per lipid, and low bilayer thickness. Furthermore, the effect of structural changes on water permeation was studied using steered MD simulations. Water permeation was found to be influenced by headgroup polarity, chain packing, and the ability of the water to hydrogen bond with the ceramides. The molecular-level information obtained from the current study should aid the design of mixed bilayer systems with desired properties and provide the basis for the development of higher order coarse-grained models.
Indexed as
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Registered trials
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