Title:Computational Modeling and Experimental Facts of Mixed Self- Assembly Systems
Volume: 22
Issue: 34
Author(s): Paula V. Messina, Jose Miguel Besada-Porto, Ramón Rial, Humberto González-Díaz and Juan M. Ruso
Affiliation:
Keywords:
Nanoparticles, micelle self-aggregation, drug delivery systems, perturbation theory, linear free energy relationships.
Abstract: 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.
