ABSTRACT
Theories, simulation techniques, and concrete examples are provided for the process of molecular permeation through biological membranes. Emphasis is made on atomically detailed models, or at the least models that are derived based on Molecular Dynamics simulations. Associated experiments to determine permeation coefficient are described. Despite the huge time scale of molecular translocation (from microseconds to hours), practical computational methods shed light onto processes relevant to the life of a cell. These processes enable transport of material into and out of cell compartments and they are also relevant to drug delivery.
