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Exploring the Effects of Wetting and Free Fatty Acid Deposition on an Atomistic Hair Fiber Surface Model Incorporating Keratin-Associated Protein 5-1

Cite this: Langmuir 2023, 39, 15, 5263–5274
Publication Date (Web):April 4, 2023
https://doi.org/10.1021/acs.langmuir.2c03063
Not subject to U.S. Copyright. Published 2023 by American Chemical Society

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    Abstract

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    The complex development of cosmetic and medical formulations relies on an ever-growing accuracy of predictive models of hair surfaces. Hitherto, modeling efforts have focused on the description of 18-methyl eicosanoic acid (18-MEA), the primary fatty acid covalently attached to the hair surface, without explicit modeling of the protein layer. Herein, the molecular details of the outermost surface of the human hair fiber surface, also called the F-layer, were studied using molecular dynamics (MD) simulations. The F-layer is composed primarily of keratin-associated proteins KAP5 and KAP10, which are decorated with 18-MEA on the outer surface of a hair fiber. In our molecular model, we incorporated KAP5-1 and evaluated the surface properties of 18-MEA through MD simulations, resulting in 18-MEA surface density, layer thickness, and tilt angles in agreement with previous experimental and computational studies. Subsequent models with reduced 18-MEA surface density were also generated to mimic damaged hair surfaces. Response to wetting of virgin and damaged hair showed rearrangement of 18-MEA on the surface, allowing for water penetration into the protein layer. To demonstrate a potential use case for these atomistic models, we deposited naturally occurring fatty acids and measured 18-MEA’s response in both dry and wet conditions. As fatty acids are often incorporated in shampoo formulations, this work demonstrates the ability to model the adsorption of ingredients on hair surfaces. This study illustrates, for the first time, the complex behavior of a realistic F-layer at the molecular level and opens up the possibility of studying the adsorption behavior of larger, more complex molecules and formulations.

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    The Supporting Information is available free of charge at https://pubs.acs.org/doi/10.1021/acs.langmuir.2c03063.

    • Hair model system properties, sequence alignment of KAP5-1 and antifreeze protein, RDFs of 18-MEA for all hair model systems, visualization of all hair model surfaces, water density distribution plots without FFAs, RMSD plots for all hair surface systems, partial charge assignment for fatty acids with OPLS4, and all-atom hair structure models: virgin hair structure, lightly damaged hair structure, and moderately damaged hair structure (PDF)

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