Ricerc@Sapienza

Peptide-based hybrids such as peptide-polymer conjugates and lipopeptides are soft materials composed of covalently linked blocks of peptides and synthetic/natural polymers or lipids. Applications of such nanosystems are relevant in different items spanning from material science to biomedicine. Given their broad applicability, there is motivation to understand the molecular and macroscale structure, dynamics, and thermodynamic behavior exhibited by such materials. As a matter of fact, the preparation of bioinspired nanoparticles (NPs) with manifold functionalities requires the optimization of their structure, size, shape, surface area, chemical composition, solubility and local geometry. To this end, molecular simulation studies such as atomistic molecular dynamics and coarse-grained simulations will be carried out to obtain fundamental understanding of the self-assembling process of peptide-polymer conjugates and lipopeptides and prediction of the corresponding self-assembled structures.
The proposal will focus on the computational and experimental investigation of temperature- and pH-sensitive molecules such as:
1. peptide conjugates with synthetic polymers and polysaccharides;
2. lipopeptides;
3. cholic acid derivative-peptide/lipopeptide conjugates with antimicrobial activity.
Classical Molecular Dynamics (MD) and Coarse-Grained simulations as a function of pH and concentration will be carried out to characterize the self-assembly rearrangement of these systems, at molecular level. SAXS, DLS, AFM, electron microscopies (SEM, TEM and cryo-TEM), NMR, circular dichroism, fluorescence, rheology, will be jointly used to investigate and optimize size, shape, charge and mechanical properties of NPs. Finally, the toxicity and the interaction between cells and self-assemblies of the most promising NPs will be assessed.