A Scoring Function for Monolayer-Protected Gold Nanoparticles Capable of Recognizing Small Organic Molecules in Solution.

ABSTRACT: Ligand-coated gold nanoparticles (AuNPs) can act as self-organized nanoreceptors capable of selectively recognizing small organic molecules (analytes) in solution. This ability can be applied in several fields, with NMR chemosensing being a notable example. To advance the rational design of such AuNP-based nanosensors, we present a data-driven scoring function to rapidly estimate AuNP-analyte binding affinities, thus allowing fast in silico prescreening of ligand-coated AuNP sensors. This scoring function implements chemical similarity, hydrophobicity, and charge complementarity as key molecular descriptors, demonstrating excellent predictive accuracy when validated against experimental data (R² = 0.85, MAE = 0.45 kcal/mol). Enhanced sampling molecular dynamics on

SUBMITTER: Wallace J 

PROVIDER: S-EPMC12613317 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature