Supplementary Information Permeability coefficients of lipophilic compounds estimated by computer simulations Zhaleh Ghaemi, † Domenico Alberga, ‡ Paolo Carloni, *,¶ Alessandro Laio, † and Gianluca Lattanzi § †SISSA, Scuola Internazionale Superiore di Studi Avanzati, via Bonomea 265, 34136 Trieste, Italy ‡Dipartimento Interateneo di Fisica "M. Merlin", University of Bari "Aldo Moro", TIRES & INFN, via Orabona 4, 70126 Bari, Italy ¶Computational Biophysics, German Research School for Simulation Sciences, D-52425 Julich, Germany and Institute for Advanced Simulation, Forschungszentrum Julich, D-52425 Julich, Germany §Dipartimento di Medicina Clinica e Sperimentale and INFN - Sez. di Bari, Viale Pinto, 71122 Foggia, Italy E-mail: gianluca.lattanzi@unifg.it Atomic charges of EFV and ETR molecules The molecule charges were computed by the RESP method, 1 by fitting the electrostatic potential calculated from Density Functional Theory with 6-31G * basis set and a hybrid 1