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With the growing potential applications of nanoparticles in biomedicine especially the increasing concerns of nanotoxicity of gold nanoparticles, the interaction between protein and nanoparticles is proving to be of fundamental interest for bio-functionalization of materials. The interaction of glycine (Gly) amino acid with Au 32  fullerene was first investigated with B3LYP-D3/TZVP model. Several forms of glycine were selected to better understand the trends in binding nature of glycine interacting with the nanocage. We have evaluated various stable configurations of the Gly/Au 32  complexes and the calculated adsorption energies and AIM analysis indicate that non-Gly, z-Gly and also tripeptide glycine can form stable bindings with Au 32  at aqueous solution via their amino nitrogen (N) and/or carbonyl/carboxyl oxygen (O) active sites. Furthermore, cysteine, tyrosine, histidine and phenylalanine amino acids bound also strongly to the Au 32  nanocage. Electronic structures and quantum molecular descriptors calculations also demonstrate the significant changes in the electronic properties of the nanocage due to the attachment of selected amino acids. DFT based MD simulation for the most stable complex demonstrate that Gly/Au 32  complex is quite stable at ambient condition. Our  first-principles  findings offer fundamental insights into the functionalization of Au 32  nanocage and envisage its applicability as novel carrier of the drugs.

First-principles and Molecular Dynamics simulation studies of functionalization of Au32 golden fullerene with amino acids