Klamt, Andreas and Huniar, Uwe and Spycher, Simon and Keldenich, Joerg (2008) COSMOmic: A mechanistic approach to the calculation of membrane-water partition coefficients and internal distributions within membranes and micelles. JOURNAL OF PHYSICAL CHEMISTRY B, 112 (38). pp. 12148-12157. ISSN 1520-6106,
Full text not available from this repository. (Request a copy)Abstract
A new approach for the modeling of molecules in micellar systems and especially in biomembranes, COSMOmic, is presented, and its performance is validated on the example of the partitioning of molecules between water and biological membranes. Starting from quantum chemical calculations of the surfactant, solvent, and solute molecules, and being based on the COSMO-RS method for fluid-phase thermodynamic properties, COSMOmic is essentially free of additional adjustable parameters. The inclusion of an elastic energy correction into the COSMOmic model did not turn out to yield any significant improvement. The novel COSMOmic method allows for the efficient prediction of the distribution of molecules in micellar systems.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | MOLECULAR-DYNAMICS SIMULATION; ACTIVITY-RELATIONSHIP MODEL; QUANTITATIVE STRUCTURE; LIPID-BILAYERS; OXIDATIVE-PHOSPHORYLATION; SUBSTITUTED PHENOLS; ACTIVE DRUGS; RS; PENTACHLOROPHENOL; PREDICTION; |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 26 Oct 2020 06:03 |
| Last Modified: | 26 Oct 2020 06:03 |
| URI: | https://pred.uni-regensburg.de/id/eprint/30267 |
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