COMPUTATIONAL SIMULATION OF SUPRAMOLECULAR INTERACTION BETWEEN TETRODOTOXIN AND GRAPHENE

In this research, graphene-surface was used as adsorbent for the evaluation of the supramolecular interaction energies of Tetrodotoxin and molecular analogues using Merck Molecular Force Field (MMFF94). Energy values obtained for Tetrodotoxin supramolecular complexes with graphene sheet and analogues are comparable with values found for the same interaction study for Paralytic shellfish poisoning.

All optimized supramolecular complexes lying within an energy window of 2 kcal/mol. Higher adsorption capacity was found by a simulated reduced-GO sheet when comparing energy of TTX supramolecular complexes. These rGO interaction values from MMFF94 model results in a better predictive retention time pattern comparing chromatographic elution using a HPLC-Hypercarb column.