Using molecular simulation to understand the skin barrier
Progress in Lipid Research, vol. 88, pp. 101184
Abstract
Skin's effectiveness as a barrier to permeation of water and other chemicals rests almost entirely in the outermost layer of the epidermis, the stratum corneum (SC), which consists of layers of corneocytes surrounded by highly organized lipid lamellae. As the only continuous path through the SC, transdermal permeation necessarily involves diffusion through these lipid layers. The role of the SC as a protective barrier is supported by its exceptional lipid composition consisting of ceramides (CERs), cholesterol (CHOL), and free fatty acids (FFAs) and the complete absence of phospholipids, which are present in most biological membranes. Molecular simulation, which provides molecular level detail of lipid configurations that can be connected with barrier function, has become a popular tool for studying SC lipid systems. We review this ever-increasing body of literature with the goals of (1) enabling the experimental skin community to understand, interpret and use the information generated from the simulations, (2) providing simulation experts with a solid background in the chemistry of SC lipids including the composition, structure and organization, and barrier function, and (3) presenting a state of the art picture of the field of SC lipid simulations, highlighting the difficulties and best practices for studying these systems, to encourage the generation of robust reproducible studies in the future. This review describes molecular simulation methodology and then critically examines results derived from simulations using atomistic and then coarse-grained models.
Authors 7
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Affiliation as printed
Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, TN 37235-1604, United States of America; Multiscale Modeling and Simulation (MuMS) Center, Vanderbilt University, Nashville, TN 37235-1604, United States of America
Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, TN 37235-1604, United States of America
Multiscale Modeling and Simulation (MuMS) Center, Vanderbilt University, Nashville, TN 37235-1604, United States of America
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Affiliation as printed
Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, TN 37235-1604, United States of America; Multiscale Modeling and Simulation (MuMS) Center, Vanderbilt University, Nashville, TN 37235-1604, United States of America
Multiscale Modeling and Simulation (MuMS) Center, Vanderbilt University, Nashville, TN 37235-1604, United States of America
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Affiliation as printed
Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, TN 37235-1604, United States of America; Multiscale Modeling and Simulation (MuMS) Center, Vanderbilt University, Nashville, TN 37235-1604, United States of America
Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, TN 37235-1604, United States of America
Multiscale Modeling and Simulation (MuMS) Center, Vanderbilt University, Nashville, TN 37235-1604, United States of America
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Affiliation as printed
Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, TN 37235-1604, United States of America; Multiscale Modeling and Simulation (MuMS) Center, Vanderbilt University, Nashville, TN 37235-1604, United States of America
Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, TN 37235-1604, United States of America
Multiscale Modeling and Simulation (MuMS) Center, Vanderbilt University, Nashville, TN 37235-1604, United States of America
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Affiliation as printed
Division of BioTherapeutics, LACDR, Leiden University, 2333 CC Leiden, the Netherlands
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Affiliation as printed
Department of Chemical and Biological Engineering, Colorado School of Mines, Golden, CO 80401, United States of America
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Clare McCabe corresponding
Vanderbilt University · Heriot-Watt University
Affiliation as printed
Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, TN 37235-1604, United States of America; Multiscale Modeling and Simulation (MuMS) Center, Vanderbilt University, Nashville, TN 37235-1604, United States of America; School of Engineering and Physical Science, Heriot-Watt University, Edinburgh, United Kingdom. Electronic address: c.mccabe@hw.ac.uk
Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, TN 37235-1604, United States of America
Multiscale Modeling and Simulation (MuMS) Center, Vanderbilt University, Nashville, TN 37235-1604, United States of America
School of Engineering and Physical Science, Heriot-Watt University, Edinburgh, United Kingdom
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