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

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...

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Veröffentlicht in:	The journal of physical chemistry. B 2020-04, Vol.124 (16), p.3343-3354
Hauptverfasser:	Schwöbel, Johannes A. H, Ebert, Andrea, Bittermann, Kai, Huniar, Uwe, Goss, Kai-Uwe, Klamt, Andreas
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemistry Chemistry, Physical Physical Sciences Science & Technology
Online-Zugang:	Volltext
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