The project focusses on the characterization of the behavior of biological macromolecules, like proteins lipids and nucleic acids, and their interactions with therapeutic agents, using molecular dynamics simulations. In particular, we have been working on the interactions occurring between therapeutic nanoparticles (NP) and biomolecules. NPs represent an increasingly important tool for drug delivery in many different therapies, including tumor therapy , gene- and immuno-therapy as well vaccine delivery. Although the NPs themselves are not the active agent in the therapy, they take care of screening the active agent from degradation, favoring its transport through the host organism and preferentially delivering it to the target tissue. When the NP comes in contact with the host organism, it is completely surrounded by the organisms’ biomolecules, including proteins and lipids. The so-called protein corona forms around the NP, a layer of biological biomolecules, which eventually dictate how the organism will react to the presence of the NP. If the NP attracts in its corona a series of specific molecules, called opsonins, which tag the NP as extraneous material, the organism’s immune system will get rid of it as fast as possible and its efficacy will be reduced. Similary if the NP does not bind sufficiently well to the active agent it is transoprting, or if it cannot release it to the target tissue, the efficiency of the NP action is diminished.
In this project we use a multiscale simulation approach which allows for a molecular level description of the interaction phenomena taking place between the biomolecules and the NP. This level of description can only hardly be achieved experimentally and provides the basis for optimising the design of improved and more effective NPs.