The use of computational models powered by Molecular Dynamics (MD) simulations has allowed for the construction of atomic-detail models of biophysical systems of interest. Here we demonstrate the use of MD simulations to construct a model of the blood-brain barrier endothelial cell membrane, and the human Stratum Corneum skin membrane. We show permeability simulations across these systems and elucidate the thermodynamics of transport for libraries of compounds.
