Open AccessAdsorption of Aromatic Amino Acids on Gallium Nitride Nanotubes - A Computational ONIOM Investigation
Author(s) -
Md. Matiur Rahman,
Md. Kamal Hossain,
Farid Ahmed,
Md. Abul Hossain
Publication year - 2020
Publication title -
international journal of innovative science and research technology
Language(s) - English
Resource type - Journals
ISSN - 2456-2165
DOI - 10.38124/ijisrt20aug198
Subject(s) - oniom , aromatic amino acids , histidine , amino acid , tryptophan , phenylalanine , adsorption , density functional theory , chemistry , tyrosine , gallium , computational chemistry , organic chemistry , molecule , biochemistry
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.