A study on the interactions of amino acids with nitrogen doped graphene; docking, MD simulation, and QM/MM studies

Physical Chemistry Chemical Physics : PCCP
Rahim Ghadari

Abstract

The binding properties of twenty amino acids with nitrogen-doped graphene structures were studied using docking, MD simulation, and QM/MM methods. TDDFT studies were carried out to investigate the change in the electronic properties of the amino acids because of the presence of the solvent and nitrogen-doped graphene. The results revealed that π-π interactions between the amino acids with a benzene moiety and the surface of the graphene are the most important interactions. The observed red shifts in the TDDFT results which were related to the lower LUMO energies and higher HOMO energies are consistent with this statement.

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Citations

Feb 14, 2017·Physical Chemistry Chemical Physics : PCCP·Xiaodong ZhangBaoyan Zhang
Nov 12, 2019·Physical Chemistry Chemical Physics : PCCP·Zhongwang FuZheng Liu
May 6, 2019·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Maral AminpourJack A Tuszynski
Dec 8, 2020·Nanotoxicology·Abdallah S AbdelsattarMohamed A Helal
Apr 6, 2021·ACS Nano·Pavel Rehak, Petr Král

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