ArticleACS omega2021
Evaluation of Constrained and Restrained Molecular Dynamics Simulation Methods for Predicting Skin Lipid Permeability.
Article in ACS omega, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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Who cites it
6 citing papers in PubMed.
- Quantifying Small-Molecule Association with Lipid Membranes: Methods, Models, and Limitations.Membranes · 2026Review
- Presence of Different Ceramide Species Modulates Barrier Function and Structure of Stratum Corneum Lipid Membranes: Insights from Molecular Dynamics Simulations.Molecular pharmaceutics · 2025Article
- Insights into Dermal Permeation of Skin Oil Oxidation Products from Enhanced Sampling Molecular Dynamics Simulation.The journal of physical chemistry. B · 2025Article
- Mechanisms of the Drug Penetration Enhancer Propylene Glycol Interacting with Skin Lipid Membranes.The journal of physical chemistry. B · 2024Article
- Interaction of Hoechst 33342 with POPC Membranes at Different pH Values.Molecules (Basel, Switzerland) · 2023Article
- Interactions between Rhodamine Dyes and Model Membrane Systems-Insights from Molecular Dynamics Simulations.Molecules (Basel, Switzerland) · 2022Article
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Authors and funding
3 authors.
Funding
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Abstract
Recently, molecular dynamics (MD) simulations have been utilized to investigate the barrier properties of human skin stratum corneum (SC) lipid bilayers. Different MD methods and force fields have been utilized, with predicted permeabilities varying by few orders of magnitude. In this work, we compare constrained MD simulations with restrained MD simulations to obtain the potential of the mean force and the diffusion coefficient profile for the case of a water molecule permeating across an SC lipid bilayer. Corresponding permeabilities of the simulated lipid bilayer are calculated via the inhomogeneous solubility diffusion model. Results show that both methods perform similarly, but restrained MD simulations have proven to be the more robust approach for predicting the potential of the mean force profile. Critical to both methods are the sampling of the whole trans-bilayer axis and the following symmetrization process. Re-analysis of the previously reported free energy profiles showed that some of the discrepancies in the reported permeability values is due to misquotation of units, while some are due to the inaccurately obtained potential of the mean force. By using the existing microscopic geometrical models via the intercellular lipid pathway, the permeation through the whole SC is predicted from the MD simulation results, and the predicted barrier properties have been compared to experimental data from the literature with good agreement.
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Registered trials
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