An examination of published datasets of skin permeability and partition coefficients.

Permeability and partition coefficients of the skin barrier are important for assessing dermal absorption, bioavailability, and safety of cosmetics and medicine. We use the Potts and Guy equation to analyse the dependence of skin permeability on the hydrophobicity of permeants and highlight the significant differences in published datasets. Correlations of solute partition to skin are examined to understand the likely causes of the differences in the skin permeability datasets.

In Silico Prediction of Stratum Corneum Partition Coefficients via COSMOmic and Molecular Dynamics Simulations.

Stratum corneum (SC) is the main barrier of human skin where the inter-corneocytes lipids provide the main pathway for transdermal permeation of functional actives of skin care and health. Molecular dynamics (MD) has been increasingly used to simulate the SC lipid bilayer structure so that the barrier property and its affecting factors can be elucidated. Among reported MD simulation studies, solute partition in the SC lipids, an important parameter affecting SC permeability, has received limited attention.

Evaluation of Constrained and Restrained Molecular Dynamics Simulation Methods for Predicting Skin Lipid Permeability.

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.

The control of acidity in tumor cells: a biophysical model.

Acidosis of the tumor microenvironment leads to cancer invasion, progression and resistance to therapies. We present a biophysical model that describes how tumor cells regulate intracellular and extracellular acidity while they grow in a microenvironment characterized by increasing acidity and hypoxia. The model takes into account the dynamic interplay between glucose and [Formula: see text] consumption with lactate and [Formula: see text] production and connects these processes to [Formula: see text] and [Formula: see text] fluxes inside and outside cells.