Fully atomistic MD simulations can reveal the structure and dynamics of functionalized gold surfaces of biosensor, e.g. clarifing the role of grafted linker density of biotinylated PEG chains on a gold surface and disclosing the influence of the pegylation ratio on the sensitivity of the biosensor.
Due to their sensitive label free detection, nanoscale biosensors represent one of the most promising techniques in medical diagnostic analysis for biomolecular recognition. A large variety of biosensors can be constructed through the functionalization of noble metal surfaces with proper bio-receptor capable to interact with the analyte in solution. In particular, functionalization by self-assembled monolayer (SAM) of organic molecules offers several attractive features for these kind of applications.
The bottom-up design of biosensors largely depends on the accuracy by which each of the inherent nanometric components can be functionally designed with predictive methods. Well-designed molecular simulations reveal details that cannot be accessed through experiment alone. In turn, experiments can validate some key aspects of the simulation to build confidence in the theoretical predictions. The synergy between experiment and simulation can been harnessed to optimize the design of functionalized nanoscale systems, and indeed provide rational design tools to create new technologies
| People | Luca Bellucci, Giorgia Brancolini*, Marco Cecchini, Stefano Corni |
| Keywords | SAW Biosensors; Multiscale Modelling; Molecular Dynamics; Functionalized Surfaces |
| Methods, techniques | Classical molecular dynamics; Monte Carlo, Force Field developments; Brownian dynamics |
| Collaborations | Univ. College Dublin; UniPd; UniGe; Univ. Strathclyde Glasgow |
| Publications | |
| S. Dutta, M. Gagliardi, L. Bellucci, M. Agostini, S. Corni, M. Cecchini, G. Brancolini. Tuning gold-based surface functionalization for streptavidin detection: A combined simulative and experimental study. Front Mol Biosci. 2022 | |
| G Brancolini, L Bellucci , MC Maschio, R Di Felice, S Corni Protein and peptide interactions with nanostructured gold surfaces: a challenge for nanoscience, Curr Opin Colloid In 2019 | |
| S.Dutta, S Corni, G Brancolini Atomistic Simulations of Functionalized Nano-Materials for Biosensors Applications. Int. J. Mol. Sci. 2022 | |
| I. Marrone, G. Brancolini. Atomistic Simulations of Functionalized Gold Surfaces for Detection of Interleukin 6. Master Thesis in Physics 2021. (Thesis etd-11172021-210501) | |
| S. Dutta, S. Corni, and G. Brancolini Molecular Dynamics Simulations of a Catalytic Multivalent Peptide–Nanoparticle Complex, Int J Mol Sci. 2021 | |
| S.Dutta, L.Bellucci, M Agostini, M Gagliardi, S Corni, M Cecchini, and G Brancolini Atomistic simulations of gold surface functionalization for nanoscale biosensors applications, Nanotechnology 2021 | |
| G Brancolini, L Bellucci , MC Maschio, R Di Felice, S Corni Protein and peptide interactions with nanostructured gold surfaces: a challenge for nanoscience, Curr Opin Colloid In 2019 |