title: A study on the interactions of amino acids with nitrogen doped graphene; docking, MD simulation, and QM/MM studies.
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.
authors.affiliation: Computational Chemistry Laboratory, Department of Organic and Biochemistry, Faculty of Chemistry, University of Tabriz, 51664 Tabriz, Iran. r-ghadari@tabrizu.ac.ir.
authors.forename: Rahim
authors.initials: R
authors.lastname: Ghadari