Ab-initio simulation of the interaction of gold nanoclusters with glycine

•Au nanoclusters (atoms n = 5, 8, 13, 15, 18) and their ionic forms are studied with and without glycine adsorption using quantum chemical simulation. Au nanoclusters were tested as a detector for glycine.•Adsorption energy, UV-Visible spectroscopy, Reduced Density Gradient (RDG), HOMO-LUMO gap was calculated to all systems.•Cationic forms of Au nanoclusters were found more useful for adsorption due to larger adsorption energy.•No regular peak shift pattern could be observed when glycine is adsorbed on Au nanoclusters. Therefore, Au nanoclusters cannot be used as a glycine detector.