In this study, we have considered the
interaction of aromatic amino acids (AAAs), i.e.,
Phenylalanine (Phen), Histidine (His), Tyrosine (Tyr),
and Tryptophan (Trp), with different Gallium Nitride
Nanotubes (GaNNTs). For optimization, we have used
molecular mechanics (MM) method for GaNNTs and
density functional theory (DFT) for aromatic amino
acids respectively. We have investigated the interaction
between AAAs and GaNNTs using ONIOM methods.
We have found that aromatic amino acids are well
encapsulated inside the wall of the GaNNTs. For
different structures of GaNNTs chiral (10, 5), (12, 6) and
armchair (10, 10), (12, 12) it has been found that the
adsorption energy (Eads) of all AAAs range from -24.058
to -60.907 kcal/mol.
Keywords : Adsorption; DFT; QM/MM; ONIOM; AAAs; GaNNT