The interaction between proteins and the surfaces of inorganic materials is of paramount importance in natural systems. In recent years, the scope of polypeptide-surface interactions has been enlarged in different directions also in synthetic systems towards technological contexts.
First, proteins inside the body interact with the artificial materials of implants, an interaction that may induce unwanted reactions and that determines the biocompatibility of materials. Second, the natural recognition capabilities of proteins have inspired new bottom-up approaches to the self-assembling of nanostructures. Third, the increasing technological importance of nanomaterials naturally raises the concern for possible toxic effects when they accidentally contact living organisms. Such effects will likely involve the interactions of nanomaterials with the protein arsenal of the body. On the other hand, nanoparticles have been proposed as the basis for innovative diagnostic and therapeutic approaches, applications that define the emerging field of nanomedicine. In addition to the above-mentioned technological aspects in which protein-surface interactions play a compelling role, we also remark a transversal added value of fundamental nature yet technological impact. Anchoring biological molecules to inorganic supports is in fact required for any approach to probe them by imaging and electrochemistry, powerful techniques to reveal inherent features relevant for applications.
The aim of MOPROSURF is to provide the community with tools and concepts needed to rationalize and understand the interactions of proteins with surfaces and nanoparticles. We are developing and applying computational tools able to describe/predict the mutual interaction between a given protein and a given inorganic surface or nanoparticle. Our innovative strategy is based on a hierarchy of methods (from quantum-mechanics to coarse-grained, non-atomistic descriptions) to be combined in a multi-scale modeling paradigm that integrates nicely in the computational IIT platform [QUI UN LINK].
We will study realistic, technological relevant systems. This project is supported by active collaboration with the supercomputer CINECA, who will assist the proponents in technical issues related to parallelization and software porting.