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Computational Modeling and Experimental Facts of Mixed Self- Assembly Systems

[ Vol. 22 , Issue. 34 ]


Paula V. Messina, Jose Miguel Besada-Porto, Ramón Rial, Humberto González-Díaz and Juan M. Ruso   Pages 5249 - 5256 ( 8 )


The formation of liposomes, nanoparticle micelles, and related systems by mixtures of drugs and/or surfactants is of major relevance for the design of drug delivery systems. We can design new systems using different compounds. Traditionally these systems are created by trial and error using experimental data. However, in most cases measuring all the possible combinations represents a extensive work and almost always unaffordable. In this sense, we can use theoretical concepts and develop computational models to predict different physicochemical properties of self-aggregation processes of mixed molecular systems. In a previous work, we developed a new PT-LFER model (Linear Free Energy Relationships, LFER, combined with Perturbation Theory, PT, ideas) for binary systems. The best PT-LFER model found predicted the effects of 25000 perturbations over nine different properties of binary systems. The present work has two parts. Firstly, we carry out an analysis on the new results on the applications and experimental-theoretical studies of binary selfassembled systems. In the second part, we report for the first time, a new experimental-theoretic study of the NaDC-DTAB binary system. For this purpose, we have combined experimental procedures plus physicochemical thermodynamic framework with the PT-LFER model reported in our previous work.


Nanoparticles, micelle self-aggregation, drug delivery systems, perturbation theory, linear free energy relationships.


Soft Matter and Molecular Biophysics Group, Department of Applied Physics, University of Santiago de Compostela, E-15782 Spain.

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