A COMPUTATIONAL STUDY OF ADSORPTION OF HISTIDINE ON Al-12N12NANOCAGE

In this work, adsorption of histidine amino acid on the Al12N12 nanocage was studied using density functional theory (DFT). The most stable adsorbed configuration is happened throughout interaction of nitrogen atom of amino group of Histidine with Al atom of the nanocage. The quantum molecular descriptors corresponding to the mentioned system are calculated for a better understanding of interaction Histidine with Al12N12 nanocage. Basis set superposition error (EBSSE) was computed to correct interaction energy (Eint) with removing basis functions overlap effects. Result demonstrates that Al12N12 nanocage with the large binding energy can serve as a bionanosensor. Therefore this nanocage is suitable adsorbent for histidine.