A Theoretical Study of Interaction Tyrosine with Al12N12 Nanocage

In this work, we proposed the theoretical modeling interaction of tyrosine amino acidswith Al12N12 nanocage with density functional theory (DFT) approach. The most stable adsorbedconfiguration is happened throughout interaction of nitrogen atom of amino group of tyrosinewith Al atom of the nanocage. The quantum chemical descriptors corresponding to thementioned system are calculated for a better understanding of interaction tyrosine with Al12N12nanocage. Basis set superposition error (EBSSE) was computed to correct interaction energy (Eint)with removing basis functions overlap effects. The results demonstrated that Al12N12 nanocagewith the large binding energy can be served as absorption places. Therefore this nanocage issuitable adsorbent for tyrosine.

کلیدواژه ها:

DFT ، Tyrosine ، Al12N12 Nanocage