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Using molecular simulation to understand the skin barrier.

Parashara Shamaprasad¹, Chloe O Frame¹, Timothy C Moore¹

¹Department 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.

Progress in Lipid Research

|August 21, 2022

Summary

This summary is machine-generated.

Molecular simulations reveal how skin barrier lipids, including ceramides (CERs), cholesterol (CHOL), and free fatty acids (FFAs), organize to prevent chemical permeation. This review guides researchers in understanding and applying these simulation findings for better skin barrier research.

Keywords:

Atomistic simulation Coarse-grained models Molecular dynamics simulation Percutaneous permeability Skin barrier function Stratum corneum lipids

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Area of Science:

Dermatology and Biophysics
Computational Chemistry and Materials Science

Background:

The stratum corneum (SC), the skin's outermost layer, acts as a crucial barrier against water and chemical permeation.
SC barrier function relies on highly organized lipid lamellae composed of ceramides (CERs), cholesterol (CHOL), and free fatty acids (FFAs), notably lacking phospholipids.

Purpose of the Study:

To review and synthesize the growing body of molecular simulation literature on SC lipid systems.
To bridge the gap between simulation data and experimental skin research.
To provide simulation experts with essential SC lipid chemistry and organization knowledge for robust, reproducible studies.

Main Methods:

Critical review of molecular simulation methodologies applied to SC lipid systems.
Examination of results from both atomistic and coarse-grained simulation models.
Analysis of lipid configurations and their correlation with skin barrier function.

Main Results:

Molecular simulations offer detailed insights into the configuration and organization of SC lipids.
These simulations connect lipid structures to the skin's barrier effectiveness.
The review highlights best practices and challenges in simulating SC lipid systems.

Conclusions:

Molecular simulations are powerful tools for understanding skin barrier mechanisms at a molecular level.
This review facilitates the integration of simulation data into experimental skin science.
Promoting reproducible simulation studies is key to advancing SC barrier research.