• Exact non-Markovian permeability from rare event simulations 

      Ghysels, An; Roet, Sander; Davoudi, Samaneh; van Erp, Titus Sebastiaan (Peer reviewed; Journal article, 2021)
      Permeation of compounds through membranes is important in biological and engineering processes, e.g., drug delivery through lipid bilayers, anesthetics, or chemical reactor design. Simulations at the atomic scale can provide ...