Nanomaterials are nowadays produced in large scale for the most diverse applications, such as catalysis, material mechanical reinforcement, data storage, cosmetics, biomedicine, food packaging. In most cases, their design has to take into account the prediction and assessment of their toxicity to the human body, as well as, of course, their functionality. In the field of biomedicine, inorganic nanoparticles are being studied as promising diagnostic, therapeutic and drug delivery agents. By encapsulating inorganic nanoparticles, such as metal or oxide nanoparticles, into shells of organic molecules that make them biocompatible, researchers are experimenting their use as contrast agents for optical and magnetic imaging of tissues, as photothermal agents for photothermal anticancer therapies, and as vehicles of drugs to specific target cells.
During its journey via intravenous route into our body, though, nanoparticles have to overcome a number of natural obstacles: they interact with the proteins of our blood, and need to overcome the plasma membrane to successfully enter the interior of our cells. Unfortunately, there is still poor understanding of the molecular processes that drive the interactions of metal NPs with proteins and cells. In this project we aim at comprehend, with molecular resolution, these mechanisms of interactions. We plan to achieve this objective by means of computational tools, such as Molecular Dynamics, which allow to simulate in silico the interaction of the nanoparticles with the biological environment, at atomistic and molecular resolution.
The BioMNP objective is the molecular-level understanding of the interactions between surface functionalized metal nanoparticles and biological membranes, by means of cutting- edge computational techniques and new molecular models. BioMNP aims at answering fundamental questions at the crossroads of physics, biology and chemistry.
The understanding and control of the interaction of nanoparticles with biological membranes is of paramount importance to understand the molecular basis of the NP biological effects and guide the rational design of nanoparticles with biomedical applications. BioMNP will go beyond the state of the art by rationalizing the complex interplay of NP size, composition, functionalization and aggregation state during the interaction with model biomembranes. Its results will have an impact on nanomedicine, toxicology, nanotechnology and material sciences.
