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

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.