Gold nanoparticles in advancing biosensing: From experimental design to molecular computation

This is the authors' abstract. We don't add key points for this paper.

Gold nanoparticles (AuNPs) have contributed significantly to the revolution of biosensing through their tunable surface plasmon resonance, high surface-to-volume ratio, and ease of functionalization. Herein, we summarize the advancements in AuNP synthesis, including the Turkevich citrate reduction method, seed-mediated growth, and the green synthesis approach. Integration with nanocomposites, including graphene quantum dots, CRISPR, nucleic acids, and pathogens, for specific applications is discussed. The key mechanism of sensing includes LSPR shift analysis, colorimetric aggregation, and fluorescence-based readouts. The discussion also includes the impact of particle size, facet exposure ([111]/[100]), and surface chemistry. In addition, we analyzed the key interactions mediated through amino acids such as Cys, Lys, Tyr, and His, which are critical for the formation of AuNP bioconjugates with proteins, including antibodies and enzymes. Notably, the adoption of computational tools and their combination with experimental methods are often found to be missing in several reports. To bridge this gap, we also focused on molecular computation, especially with the use of CHARMM-GUI-based AuNP modeling, which serves as the starting point for molecular dynamics simulations and density functional theory-based calculations. Overall, advancements in sensor design, nanomaterial engineering, and computational tools will help in designing robust point-of-care diagnostics for future medical innovations and precision medicine.