Chiral Ligand-Protected Gold Nanoclusters as Biosensors for Small Chiral Biomolecules: A Computational Study
Abstract
Detection of chiral biomolecules in biological environments presents an important challenge: to develop sensitive, noninvasive sensors that Could have an impact in several areas such as drug discovery, diagnostics of diseases, and care. In this work, we introduce a strategy for experimentally realizable, noninvasive sensing of small chiral biomolecules in aqueous solvents, validated via classical force-field molecular dynamics simulations and density functional theory calculations. We investigated the interactions of the L/D forms of glutathione and seven chiral amino acids (Ala, Arg, Asp, Cys, Glu, Ser, Tyr) with six chiral, water-soluble, thiolate-protected gold nanoclusters in the range of 25-144 gold atoms, via dynamical sampling extending up to 3 μs time scales in water at neutral pH. We found surprisingly large variations in the binding probability (from
Fields of Study & Subjects
Nanocluster Synthesis and Applications
Gold and Silver Nanoparticles Synthesis and Applications
Molecular spectroscopy and chirality
Publication details
- Journal / source
- ACS Nano
- Publisher
- American Chemical Society (ACS)
- Volume
- 20
- Issue
- 9
- Pages
- 7743–7751
- Publication date
- 25 February 2026
- Language
- EN