|Tipo di tesi||Tesi di dottorato di ricerca|
|Titolo||Simulazioni computazioni delle interazioni tra Proteine-Nanoparticelle, Proteine-piccole molecole.|
|Titolo in inglese||Computational Simulations of Protein-Nanoparticle, Protein-small molecules Interactions|
|Settore scientifico disciplinare||CHIM/02 - CHIMICA FISICA|
|Corso di studi||MODELS AND METHODS FOR MATERIAL AND ENVIRONMENTAL SCIENCES|
|Data inizio appello||2017-04-06|
|Disponibilità||Accessibile via web (tutti i file della tesi sono accessibili)|
In the last decades, the impact of nanotechnologies on society has growth due to the increment in the number of new applications in medicine, toxicology, engineering and biology. All these new technologies rely on nano-sized materials that offer several advantages with respect to micro-sized materials. For example in medicine, nanoparticles are able to reach inaccessible body parts, such as the brain, making them good candidates in drug delivery and in early diagnostic. However, what happens at the nano-scale is not simple to understand and to control due to the number of variables involved. The most misunderstood interactions of nano-materials are those with biological objects, such as proteins or DNA. It is well know that when a nano-material comes in contact with a biological medium, it is immediately covered by proteins that form a layer, called “corona”, over its surface. The understanding of the corona composition, shape, size is of fundamental interest for all new nanotechnologies because cells interact with the nano-material coverage instead of the material itself. In this thesis, we studied how common human blood proteins interact with nano-objects, such as gold nanoparticles and silver surfaces, by means of computer simulations in order to furnish a new in depth view of the interaction mechanism. Computer simulations are useful tools to understanding interaction at the molecular level with a good accuracy. In the first part of the thesis, we used molecular dynamics simulations to study the formation of protein layer around gold nanoparticles by three different proteins: ubiquitin, insulin and fibrinogen. We found that proteins form a very well characterized corona with specific features and interestingly they show a competitive behaviour during the adsorption due to different binding affinity. Then, we studied how a small globular protein involved in the electron transfer process, the cytochrome C, interacts with silver surfaces used to improve the Raman spectroscopy efficacy (SERS) finding several binding modalities depending on the surface simmetry. In the last part of the thesis are summarized on-going and future works regarding interactions of Alzheimer’s fibrils with both monolayer-protected gold nanoparticle and new drugs based on the curcumin molecule.