BPS2026 – Modeling of aptamer-nanoparticle biointerfaces for immunodiagnostics

Multiscale computational modeling provides powerful insights into the molecular biophysics underlying immune recognition at engineered biointerfaces. [1,2] In this talk, I will present an integrated computational-experimental framework for designing and optimizing functionalized nanomaterials that interface with immune-relevant proteins. Particular focus will be given to DNA aptamer-based strategies for viral antigen detection, where computational predictions of aptamer folding and protein binding are coupled with surface functionalization strategies to enhance biosensor stability and sensitivity. [3,4] Beyond viral diagnostics, I will highlight the design of biofunctionalized nanomaterials for antibacterial defense and therapeutic applications relevant to cancer immunology. [5] By highlighting how surface modifications modulate biomolecular recognition, the talk provides molecular-level design principles for improving immunodiagnostics and immune-modulating nanomaterials. These advances bridge computation and experiment to support next-generation biosensors and nanomedicine platforms, contributing to immune monitoring, infectious disease detection, and translational strategies in immunotherapy. [1] Giberti, S., Dutta, S., Corni, S., Frasconi, M., and Brancolini, G., (2025). “Protein-Surface Interactions in Nano-Scale Biosensors for IL-6 Detection Using Functional Monolayers”. Nanoscale 17, 4389–4399. [2] Montepietra, D. et al., (2025). Nanoscale , 17, 8803. [3] Mossa, A. and Brancolini, G., (2025). “Rational design of gold nanoparticles functionalized with aptamers for improved West Nile virus detection”, under review. [4] Schifino, G., Corni, S., and Brancolini, G., (2025). “Modeling Aptamer-Surface Interactions in Nanostructured Biosensors for West Nile Virus Detection”, under review. [5] Papalini, A., Passaglia, E., Sgarbossa, A., and Brancolini G., (2025). “Computational Insights into Phosphorene-Protein Interactions for the Design of Antibacterial Nano-Composites”, to be submitted as invited article in Molecules .