Functionalization and Experimental Investigation of Nanosensors for Single-Molecule DNA Detection Using Molecular Dynamics Simulations

Abstract

This work uses electrochemical measurements and molecular dynamics simulations to examine the functionalization and experimental performance of nanosensors for single-molecule detection. Optimizing the functionalization of nanosensors with exclusive chemical groups and assessing how well they hit upon target molecules, which includes protein ligands and single-stranded DNA (ssDNA), were the main desires. Thiol (-SH), carboxyl (-COOH), and amine (-NH2) organizations were brought to nanosensors to functionalize them which will accomplish those goals. Revealing that thiol-functionalized nanosensors  had the best coverage (85%) and orientation angle (30°), which resulted within the maximum binding strength and the lowest detection limits. The nanosensors demonstrated linear responses to target molecule concentrations, with detection limits as low as 0.5 pM for ssDNA and 0.7 pM for protein ligands. This study enhances sensitivity and precision of nanosensors for unmarried-molecule detection, paving the way for advanced diagnostic equipment, environmental sensors, genetic analysis, contamination detection, and biomolecular sensing.