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 Iberian universities, and tumor diagnosis and epidemiological studies.