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 .