Adsorption of Aromatic Amino Acids on Gallium Nitride Nanotubes - A Computational ONIOM Investigation

Authors : Md. Matiur Rahman; Md. Kamal Hossain; Farid Ahmed; Md. Abul Hossain

Volume/Issue : Volume 5 - 2020, Issue 8 - August

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DOI : 10.38124/IJISRT20AUG198

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


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