COSMO perm: Mechanistic Prediction of Passive Membrane Permeability for Neutral Compounds and Ions and Its pH Dependence.

Autor: Schwöbel JAH; BIOVIA, Dassault Systèmes Deutschland GmbH, Imbacher Weg 46, D-51379 Leverkusen, Germany., Ebert A; UFZ-Helmholtz Centre for Environmental Research, Permoserstraße 15, D-04318 Leipzig, Germany.; Institute of Biophysics, Johannes Kepler University, Gruberstraße 40, 4020 Linz, Austria., Bittermann K; UFZ-Helmholtz Centre for Environmental Research, Permoserstraße 15, D-04318 Leipzig, Germany., Huniar U; BIOVIA, Dassault Systèmes Deutschland GmbH, Imbacher Weg 46, D-51379 Leverkusen, Germany., Goss KU; UFZ-Helmholtz Centre for Environmental Research, Permoserstraße 15, D-04318 Leipzig, Germany.; Institute of Chemistry, University of Halle-Wittenberg, Kurt Mothes Str. 2, D-06120 Halle, Germany., Klamt A; BIOVIA, Dassault Systèmes Deutschland GmbH, Imbacher Weg 46, D-51379 Leverkusen, Germany.; Institute of Physical and Theoretical Chemistry, University of Regensburg, Universitätsstraße 31, D-93053 Regensburg, Germany.

Publikováno v: The journal of physical chemistry. B [J Phys Chem B] 2020 Apr 23; Vol. 124 (16), pp. 3343-3354. Date of Electronic Publication: 2020 Apr 13.