Using molecular simulation to understand the skin barrier

Shamaprasad, Parashara; Frame, Chloe O.; Moore, Timothy C.; Yang, Alexander; Iacovella, Christopher R.; Bouwstra, Joke A.; Bunge, Annette L.; McCabe, Clare

doi:10.1016/j.plipres.2022.101184

Title: Using molecular simulation to understand the skin barrier

Journal Article · 19 August 2022 · Progress in Lipid Research

DOI: https://doi.org/10.1016/j.plipres.2022.101184 · OSTI ID:2423146

Shamaprasad, Parashara ^[1]; Frame, Chloe O. ^[1]; Moore, Timothy C. ^[2]; Yang, Alexander ^[1]; Iacovella, Christopher R. ^[1]; Bouwstra, Joke A. ^[3]; Bunge, Annette L. ^[4]; McCabe, Clare ^[5]

Vanderbilt Univ., Nashville, TN (United States)
Vanderbilt Univ., Nashville, TN (United States); Univ. of Michigan, Ann Arbor, MI (United States)
Leiden Univ. (Netherlands)
Colorado School of Mines, Golden, CO (United States)
Vanderbilt Univ., Nashville, TN (United States); Heriot-Watt Univ., Edinburgh (United Kingdom)

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.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE Office of Science (SC); National Institutes of Health (NIH)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 2423146

Journal Information:: Progress in Lipid Research, Journal Name: Progress in Lipid Research Journal Issue: C Vol. 88; ISSN 0163-7827

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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