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Computational simulation of interactions between nanoparticles, biomembranes and macromolecules

Abstract

Nanostructured materials and supramolecular systems have been the subject of extensivecomputational and experimental studies. The understanding of the interactions that occur at the molecular level between these systems and cellular components, favours its use inbiomedical applications such as transportation and distribution of drugs in living organisms, tissue repair and drug development. This project proposes the use of computer simulations based on molecular dynamics methods to investigate the physical and chemical processes involving the penetration of nanoparticles in biological membranes. In this context, there are many open issues for which a computational characterization at the molecular level has not been performed yet. Here are two investigations with this proposed approach: a) investigation of the penetration and translocation of adamantanes in biomembranes and formation of host- guest complexes between macromolecules and adamantanes; b) to study the influence of the size and shape of gold nanoparticles in the process of translocationbiomembranes. (AU)

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