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Mechanistic Models: Compartment Models in Individual and Population Analysis01:23

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Related Experiment Video

Updated: Jul 11, 2026

A Method for Determination and Simulation of Permeability and Diffusion in a 3D Tissue Model in a Membrane Insert System for Multi-well Plates
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Skin permeability prediction with MD simulation sampling spatial and alchemical reaction coordinates.

Magnus Lundborg1, Christian Wennberg1, Jack Lidmar2

  • 1ERCO Pharma AB, Science for Life Laboratory, Solna, Sweden.

Biophysical Journal
|September 15, 2022
PubMed
Summary

New molecular dynamics simulations improve predictions of skin permeability for transdermal drug delivery and cosmetic safety assessments. This approach enhances understanding of how substances cross the skin barrier, aiding product development.

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Area of Science:

  • Computational chemistry
  • Materials science
  • Pharmacology

Background:

  • Understanding skin permeation is crucial for developing effective transdermal drug delivery systems and assessing cosmetic safety.
  • Current methods for predicting skin penetration can be improved with molecular-level insights.

Purpose of the Study:

  • To develop advanced molecular dynamics simulation methods for efficient free energy and diffusion coefficient sampling across the skin barrier.
  • To predict skin permeability and the impact of penetration enhancers using these new simulation approaches.

Main Methods:

  • Utilized novel two-dimensional reaction coordinates within the accelerated weight histogram method.
  • Combined spatial coordinate sampling with alchemical perturbation virtual coordinates.
  • Simulated 20 permeants to predict their skin penetration properties.

Main Results:

  • Achieved improved correlation between predicted and experimental ex vivo/in vitro skin permeation data.
  • Demonstrated the efficacy of the new simulation approach in predicting permeant behavior.
  • Reported a mean square difference of 0.9 cm² h⁻² for log Kp (experimental-calculated).

Conclusions:

  • The presented molecular dynamics simulation approach offers a powerful tool for predicting skin permeability.
  • This method can streamline product development for transdermal and topical applications.
  • Enhanced prediction capabilities aid in the safety and toxicity assessment of skincare products.