Indexed by: Journal paper

Journal: Sensors and Actuators B: Chemical

Included Journals: SCI

Date of Publication: 2024-07-20

Impact Factor: 8.5

Abstract: Localized surface plasmon resonance (LSPR) biosensors have emerged as powerful analytical tools for detecting biomolecules like proteins, DNA, and RNA across biomedical research and diagnostics, owing to their exquisite sensitivity. While optimizing nanostructures, surface functionalization, and optics have enhanced sensor performance, LSPR imaging facilitates multi-parametric quantitative analysis by acquiring supplementary spatial, chromatic, and luminance data, improving detection precision and sensitivity. Here, we introduce an innovative integrated multi-molecular dynamics (MD) simulation approach to optimize surface functionalization, circumventing limitations of singular MD methods that may ignore system complexities. Exemplifying this strategy through affinity maturation of a SARS-CoV-2 spike protein-targeting human neutralizing antibody (hNAb), we employed a comprehensive MD simulation suite to engineer an hNAb variant (MT2) exhibiting significantly augmented binding affinity (KD = 9.2 nM) compared to wild-type (20.6 nM). Consequently, MT2 enabled more sensitive SARS-CoV-2 pseudovirion detection, limits of detection (LOD) is 2524 vp/mL (wild-type LOD = 4039 vp/mL). Furthermore, our multi-parametric hue-based analysis, leveraging chromatic variations in microscopic images, optimized the LSPR optical system, demonstrating heightened sensitivity in detecting pseudovirions (765 vp/mL) and spike protein (64.25 ng/mL).

Links to published journals: https://www.sciencedirect.com/science/article/pii/S0925400524010177?via%3Dihub