A new predictive method, starting from quantum chemical calculations of surfactant, solvent, and solute molecules together with the COSMO-RS method for fluid-phase thermodynamic properties, is used to determine the internal distribution and the free energy profile of neutral and charged solutes in membranes and micellar systems.The partition coefficient between e.g. water and biological membranes can easily be derived from the internal distribution. Experimental versus predicted partition coefficients of DMPC membranes and SDS micelles are presented.

COSMOmic: Determine  distribution of solvents in membranes and micelles with quantum chemistry and COSMO-RS

239th National Meeting (2010)

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