Skin permeability prediction with MD simulation sampling spatial and alchemical reaction coordinates.

ABSTRACT: A molecular-level understanding of skin permeation may rationalize and streamline product development, and improve quality and control, of transdermal and topical drug delivery systems. It may also facilitate toxicity and safety assessment of cosmetics and skin care products. Here, we present new molecular dynamics simulation approaches that make it possible to efficiently sample the free energy and local diffusion coefficient across the skin's barrier structure to predict skin permeability and the effects of chemical penetration enhancers. In particular, we introduce a new approach to use two-dimensional reaction coordinates in the accelerated weight histogram method, where we combine sampling along spatial coordinates with an alchemical perturbation virtual coordinate. We present predict

SUBMITTER: Lundborg M 

PROVIDER: S-EPMC9674988 | biostudies-literature | 2022 Oct

REPOSITORIES: biostudies-literature