Predictions of Skin Permeability Using Molecular Dynamics Simulation from Two-Dimensional Sampling of Spatial and Alchemical Perturbation Reaction Coordinates
M. Lundborg, C. Wennberg, J. Lidmar, B. Hess, E. Lindahl, L. Norlen
The paper introduces a molecular dynamics simulation method using two-dimensional reaction coordinates to predict skin permeability and demonstrates its accuracy with ex vivo/in vitro data.
bioRxiv · Feb 10, 2022Biophysics