Energies Exploration for the Troponine Molecule Supported on Carbon Nanomaterials: DFT Study

Abstract

Density functional theory calculations have been used to elucidate structural parameters of pristine cardiac Troponin I and its interaction with carbon nanomaterials. In this case, zigzag single-walled carbon nanotubes and graphene sheets were selected. Troponin I interacted horizontally (leusine terminal) and vertically (lysine terminal) with the nanomaterials. Cohesion and binding energies, band gaps, and charge transfer for the systems were obtained. Cohesion for troponin I supported on graphene and single-walled carbon nanotube in the horizontal position was found to be the most viable system. Binding for the interaction between troponin I and a nanotube in the horizontal position was found to be the most stable with a value of 0.002 eV that increases to 0.004 eV with a van der Waals correction. Furthermore, the density of states exhibits an improvement in band gap for graphene sheets, and finally, a higher charge transfer was reported for troponin I in its horizontal form supported on a zigzag single-walled carbon nanotube.

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

“…5−10 Using density functional theory (DFT), the interaction between amino acids and 2D materials can be easily simulated, allowing a determination of the state of the system interface; and thus the parameters that should be looked into when trying to design a biosensor. 10,11 Glycine (GLY), a nonessential amino acid, existing in neutral and zwitterionic forms, with a single carbon molecule attached to an amino and a carboxyl group, is the simplest out of all amino acids, and it has been found to occupy a central position in the animal metabolism as it constitutes as a precursor of nitrogen compounds, making it fundamental for several metabolic processes such as glutathione synthesis and regulation of onecarbon metabolism, and diseases like insulin resistance and type-2 diabetes. 12−14 Therefore, a simple method for sensing the levels of GLY may have important applications in the medical sciences.…”

“…With the rise of nanotechnology, the use of 2D materials for amino acid biosensing has caught a lot of attention and obtained many successfully results, this being due to their large surface, charge transfer, and orbital interactions. − Using density functional theory (DFT), the interaction between amino acids and 2D materials can be easily simulated, allowing a determination of the state of the system interface; and thus the parameters that should be looked into when trying to design a biosensor. , …”