Multi-scale modeling of proteins interactions with bio-functionalized metal nanoparticles

Nanoparticles (NPs) and nanostructured materials have gained attraction in theranostics, as they can be functionalized with diverse chemical groups, such as peptides and proteins, facilitating precise surface modifications for selective interactions with biomolecules. However, to ensure effectiveness, optimizing diagnostic signals and preventing self-aggregation in therapeutics is crucial. Achieving this requires fine-tuning particle properties (size, charge, hydrophobicity), nanostructured materials (e.g., pore size in nanoporous systems), and environmental factors (concentration, temperature, ionic strength) [1]. Molecular dynamics simulations provide a robust in silico approach for exploring this parameter space. Our research employs multiscale representations of nanoparticles and proteins [2], from coarse-grained residue models to macromolecular colloidal-like representations [3,4]. We investigate aggregation properties of different NPs and interactions with specific proteins like GFP and β2-microglobulin, aiming to enhance their suitability for chemical sensor arrays and anti-amyloid treatments.

1 Brancolini G, Lopez H, Corni S, Tozzini V. Low-Resolution Models for the Interaction Dynamics of Coated Gold Nanoparticles with β2-microglobulin. Int J Mol Sci. 2019 Aug 8;20(16):3866. doi: 10.3390/ijms20163866

2 Brancolini, Giorgia, Tozzini, Valentina. (2018). Multi-scale modeling of Proteins interaction with Functionalized Nanoparticles. Current Opinion in Colloid & Interface Science. 41. 10.1016/j.cocis.2018.12.001

3. Bini M, Brancolini G, Tozzini V. Aggregation behavior of nanoparticles: Revisiting the phase diagram of colloids. Front Mol Biosci. 2022 Sep 19;9:986223. doi: 10.3389/fmolb.2022.986223

4. Bini M, Tozzini V, Brancolini G. Deconstructing Electrostatics of Functionalized Metal Nanoparticles from Molecular Dynamics Simulations. J Phys Chem B. 2023 Sep 28;127(38):8226-8241. doi: 10.1021/acs.jpcb.3c03481. Epub 2023 Sep 15.

Seminar realized in the framework of the funded projects: 
-EU-H2020 FET-ProAct (LESGO project, Agreement No. 952068)  
-NextGeneration EU (THE-Spoke 1, grant ECS_00000017)