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.
We have developed an atomistic model of the main barrier in human skin. We use that model to predict drug permeability using molecular dynamics (MD) simulations (with GROMACS). We have also shown that we can predict the effect of permeation enhancers in pharmaceutical formulations.
This will help us improve topical drug delivery.Permeability calculations, using MD simulations, through barrier structures with long correlation times, such as the lipid barrier in skin, require much sampling. The compute capabilities of HPC significantly enhance the throughput, making it possible to evaluate the properties of complex pharmaceutical transdermal, or dermal, formulations consisting of multiple components.