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COSMOperm: Mechanistic Prediction of Passive Membrane Permeability for Neutral Compounds and Ions and Its pH Dependence

Schwöbel, Johannes A. H. ; Ebert, Andrea ; Bittermann, Kai ; Huniar, Uwe ; Goss, Kai-Uwe ; Klamt, Andreas



Zusammenfassung

We present a new and entirely mechanistic COSMOperm method to predict passive membrane permeabilities for neutral compounds, as well as anions and cations. The COSMOperm approach is based on compound-specific free energy profiles within a membrane of interest from COSMO-RS (conductor-like screening model for realistic solvation) calculations. These are combined with membrane layer-specific ...

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