Alberto Canelas Pais (pais@qui.uc.pt); Jorge M.C. Marques (qtmarque@ci.uc.pt)


Multicomponent systems are being studied both experimentally and with various computational and modeling methods. Examples include characterization of host-guest interactions for drug delivery and pollutant removal applications, and the interaction of new surfactant molecules with biomembranes, by 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. Additionally, this subject area has focused on general data analysis problems, including the scientometric characterization of research institutions, and clinical and epidemiological studies.

In the Computational Molecular Sciences Laboratory, we are strongly dedicated to computational chemistry using different approaches, with the main purpose of relating theory and experiment. We are also committed with the development of new computational tools for teaching and research purposes.