A THEORRTICAL STUDY OF INTERACTION TYROSINE WITH B12N12 NANOCAGE

In this work, we propose the theoretical modeling interaction of tyrosine amino acids with B12N12 nanocage and was studied using density functional theory (DFT). The most stable adsorbed configuration is happened throughout interaction of nitrogen atom of amino group of tyrosine with B atom of the nanocage. The quantum molecular descriptors corresponding to the mentioned system are calculated for a better understanding of interaction tyrosine with B12N12 nanocage. Basis set superposition error (EBSSE) was computed to correct interaction energy (Eint) with removing basis functions overlap effects. Result demonstrates that B12N12 nanocage with the large binding energy can serve as a bionanosensor. Therefore this nanocage is suitable adsorbent for tyrosine.