A large-scale computational study by researchers at the University of Jyväskylä (Finland) predicted that gold nanoclusters can selectively recognize chiral biomolecules. This property could be useful in detecting certain diseases directly from blood samples.
Gold nanoclusters are atomically precise nanostructures with sizes of a few nanometers. They contain a metallic gold core, protected by a layer of organic ligand molecules. The chemical nature of the ligand molecules determines the solubility of the cluster in different environments and enables the functionality of the cluster’s outer organic surface and its interaction with the environment.
Helical surface allows recognition of helical biomolecules
The outer surface of gold clusters is often helical or chiral, similar to spiral staircases and the helical structure of DNA. Therefore, they are expected to bind to chiral biomolecules (such as amino acids or DNA) in the environment in different ways, depending on both the chemical structure of the molecule and the helical orientation of the cluster.
– We wanted to test this hypothesis as thoroughly as possible, so we conducted a large-scale computational study, says Hannu Häkkinen, professor of computational nanoscience at the University of Jyväskylä, who led the study.
Hundreds of simulations on supercomputers
In this study, nearly 100 different combinations of clusters and biomolecules were investigated, and their atomic structures were simulated using molecular dynamics. The binding of biomolecules to clusters in biological environments and its influence on the chiral optical properties of clusters was studied using electronic structure theory.
– A total of nearly 300 separate computer runs were required to ensure statistical reliability of the results. The research required significant GPU computing power, Hakkinen explains, and the simulations were run on a joint European LUMI supercomputer managed by CSC as part of LUMI’s “Extreme Scale” project in Finland.
Clusters of selectively recognized biomolecules
In this study, we found clear differences in the interactions between the helical surfaces of different combinations of clusters and biomolecules. The interaction was found to be selective, as only in a small number of combinations does the biomolecule bind strongly enough to the cluster surface that it can change the chiral optical response of the cluster. This study predicts that this property may be exploited in developing sensors for chiral biomolecules that function in biological environments. Such sensors could potentially recognize markers associated with certain diseases in the blood.
– The simulation results are very promising and are based on a simple idea that can be easily tested in the laboratory. We are already in contact with experimental groups in the International Research Network and hope that they will be excited to test our predictions with real laboratory measurements, says Hakkinen.
In addition to Hakkinen, the authors of the publication were postdoctoral researcher Zore Farah, university researcher Maria Francisca Matus, and research engineer Sami Marola. The study was published in a prestigious journal Journal ACS Nano. This research was supported by the Finnish Research Council and the European Research Council’s ERC Advanced Grant project DYNANOINT.
sauce:
University of Jyväskylä
Reference magazines:
Farah, Z. others. (2026). Chiral ligand-protected gold nanoclusters as biosensors for small chiral biomolecules: a computational study. ACS Nano. DOI: 10.1021/acsnano.5c20222. https://pubs.acs.org/doi/10.1021/acsnano.5c20222
