ArticleJournal of chemical theory and computation2013
Simulation study of the structure and phase behavior of ceramide bilayers and the role of lipid head group chemistry.
Article in Journal of chemical theory and computation, 2013. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 24 papers.
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Who cites it
24 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
- A lipid atlas of the human kidney.Science advances · 2025Article
- The phase behavior of skin-barrier lipids: A combined approach of experiments and simulations.Biophysical journal · 2024Article
- The Sphingosine and Phytosphingosine Ceramide Ratio in Lipid Models Forming the Short Periodicity Phase: An Experimental and Molecular Simulation Study.Langmuir : the ACS journal of surfaces and colloids · 2024Article
- Effect of sphingosine and phytosphingosine ceramide ratio on lipid arrangement and barrier function in skin lipid models.Journal of lipid research · 2023Article
- Structural diversity of photoswitchable sphingolipids for optodynamic control of lipid microdomains.Biophysical journal · 2023Article
- Biomimetic Stratum Corneum Liposome Models: Lamellar Organization and Permeability Studies.Membranes · 2023Article
- Using molecular simulation to understand the skin barrier.Progress in lipid research · 2022Review
- Multiscale Simulation of Ternary Stratum Corneum Lipid Mixtures: Effects of Cholesterol Composition.Langmuir : the ACS journal of surfaces and colloids · 2022Article
- Ceramide-mediation of diffusion in supported lipid bilayers.Chemistry and physics of lipids · 2021Article
- Synergistic Effect of Chemical Penetration Enhancers on Lidocaine Permeability Revealed by Coarse-Grained Molecular Dynamics Simulations.Membranes · 2021Article
- Development and application of coarse-grained MARTINI model of skin lipid ceramide [AP].Journal of molecular modeling · 2020Article
- Examining Tail and Headgroup Effects on Binary and Ternary Gel-Phase Lipid Bilayer Structure.The journal of physical chemistry. B · 2020Article
- Molecular mechanism of the skin permeation enhancing effect of ethanol: a molecular dynamics study.RSC advances · 2020Article
- Towards Molecular Simulations that are Transparent, Reproducible, Usable By Others, and Extensible (TRUE).Molecular physics · 2020Article
- State of the Art in Stratum Corneum Research. Part II: Hypothetical Stratum Corneum Lipid Matrix Models.Skin pharmacology and physiology · 2020Review
- Computational Modeling of Realistic Cell Membranes.Chemical reviews · 2019Review
- Structural and barrier properties of the skin ceramide lipid bilayer: a molecular dynamics simulation study.Journal of molecular modeling · 2019Article
- Molecular dynamics simulations of stratum corneum lipid mixtures: A multiscale perspective.Biochemical and biophysical research communications · 2018Article
Corrections and comments
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Authors and funding
5 authors.
Funding
Abstract
Ceramides are known to be a key component of the stratum corneum, the outermost protective layer of the skin that controls barrier function. In this work, molecular dynamics simulations are used to examine the behavior of ceramide bilayers, focusing on non-hydroxy sphingosine (NS) and non-hydroxy phytosphingosine (NP) ceramides. Here, we propose a modified version of the CHARMM force field for ceramide simulation, which is directly compared to the more commonly used GROMOS-based force field of Berger (Biophys. J. 1997, 72); while both force fields are shown to closely match experiment from a structural standpoint at the physiological temperature of skin, the modified CHARMM force field is better able to capture the thermotropic phase transitions observed in experiment. The role of ceramide chemistry and its impact on structural ordering is examined by comparing ceramide NS to NP, using the validated CHARMM-based force field. These simulations demonstrate that changing from ceramide NS to NP results in changes to the orientation of the OH groups in the lipid headgroups. The arrangement of OH groups perpendicular to the bilayer normal for ceramide NP, verse parallel for NS, results in the formation of a distinct hydrogen bonding network, that is ultimately responsible for shifting the gel-to-liquid phase transition to higher temperature, in direct agreement with experiment.
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