Glycine Active Sites Analysis from a Geometrical Perspective: A DFT Study

Abstract

Density functional theory calculations of 2D materials and biological molecules have been used to evaluate disease progression through biosensing. In this case, a glycine molecule in normal and zwitterionic form was evaluated on its interaction with zigzag single-walled carbon nanotubes, graphene sheets, and molybdenum disulfide sheets. Glycine was rotated in order to interact with the materials at different active sites. Binding and cohesion energies, band gaps, and charge transfer for the systems were obtained. Binding and cohesion for the interaction between normal glycine and 2D materials result in better outcomes with the presence of a dangling bond using van der Waals correction, giving the more stable results for glycine and carbon nanotubes in the plane ZY and glycine with graphene in the plane YX, respectively. For zwitterion glycine, binding and cohesion energies are better without a dangling bond supported on graphene in the plane ZX. Charge transfer results for normal glycine show a better interaction for glycine and molybdenum disulfide in the plane ZY, while for zwitterion glycine, higher charge transfer is reported in graphene (ZX). Furthermore, the density of states of normal glycine exhibits an improvement in the band gap for carbon related materials (more semiconductor behavior) and a slight decrease in semiconductor behavior for molybdenum disulfide.