MultiComponent Systems

Polyelectrolytes | Surfaces | Membranes | Host-guest systems | Drug Delivery | Data Science

Multicomponent systems are being studied both experimentally and with various computational and modeling experiments. Examples include characterization of the interaction of new surfactant molecules with biomembranes and modulating the respective function. Dicationic alkylammonium bromide surfactants are chosen to study the effect of spacer and tail length of gemini amphiphiles, while amino acid-based surfactants are used to assess the permeation enhancing effect of new biocompatible molecules. Formulations based on novel co-encapsulating lipid nano-particles (both SLN and NLC) have been developed and subjected to both in-vitro and in-vivo tests. DNA gel release properties are being investigated for development of new biomaterials based on chitin. Monte Carlo simulations are being used to obtain an understanding the topology of polyplexes. Computational tools, including evolutionary algorithms, were developed for global optimization of molecular aggregates (and applied to water, benzene, and methanol as solvent molecules) and binary atomic clusters (and applied to rare-gas systems). This can provide relevant information of the energetics and structures involved on microsolvation. Genetic algorithms have been developed and employed to obtain a direct fit of spectroscopic data of diatomic molecules as well as to model gas-surface interactions in soft-landing processes. Software to compare molecular structures and identify enantiomers (designated as SAICS) was also developed. Additionally, this subject area has focused on general data analysis problems, including the scientometric characterization of research institutions, and clinical and epidemiological studies.  

TOPICS

COARSE-GRAINED SIMULATIONS

Coarse-grained models retaining only features common to all molecules with the same topology, are used in the Monte Carlo simulations.

ATOMISTIC SIMULATIONS

Molecular Dynamics has been extensively used to study biomembranes and model conformational aspects of polymer chains in solution. This allows to follow the atomic motion at a level not accessible to the experimental observation and, thus, providing detailed information on complex molecular phenomena.

CHEMOMETRICS

Simple and easily interpretable techniques from chemometrics provide most of the ingredients to carry out the analysis of multivariate data produced by clinical tests, epidemiological studies and bibliometric evaluations.

EXPERIMENTAL STUDIES

Transport of drugs through the skin is a challenge and transdermal drug delivery systems have recently taken advantage of
colloidal carriers such as solid lipid nanoparticles (SLN) and nanostructured lipid carriers (NLC) to enhance the penetration of drugs through the skin.