Theoretical assessments on the interaction between amino acids and the g-Mg3N2 monolayer: dispersion corrected DFT and DFT-MD simulations

Abstract

The interaction of a few amino acids (AAs) with the graphene-like magnesium nitride (g-Mg₃N₂) monolayer has been investigated with density functional theory (DFT) simulations. The Mg site was found to cause significant attraction with the polar active sites of AAs. Such AAs, are capable of producing electrostatics bonding with −48.012 (kcal mol⁻¹) of interaction energy for tyrosine. The good consistency of the DFT interaction energy with the second-order Møller–Plesset method was found. Furthermore, the DFT-MD simulation of the tyrosine/g-Mg₃N₂ system demonstrated that this host–guest system is stable at ambient conditions. The electronic structures and quantum molecular descriptors were calculated, and the results revealed that the g-Mg₃N₂ monolayer is sensitive to the interaction with AAs. Our first-principles outcomes suggest comprehensive visions into the functionalization of g-Mg₃N₂, and anticipate its applicability as an unprecedented nanovector for AAs. In addition, g-Mg₃N₂ nanosheets can be utilized as biosensors for biomolecules detection. These are very hopeful for promising biological and pharmaceutical applications of g-Mg₃N₂.