The binding modes of VIVO2+ ions in blood proteins and enzymes.

Published in: Chemical communications (Cambridge, England) (2021)

The binding modes of VIVO2+ ions to hemoglobin (Hb), human serum transferrin (hTf), immunoglobulin G (IgG), vanadium bromoperoxidase (VBrPO) and VIVO2+-substituted imidazoleglycerol-phosphatase dehydratase (IGPD) were determined by a combined approach of full DFT and MM techniques. These results reproduce and explain the experimental spectroscopic (EPR and ESEEM) data.

Keyphrases

molecular docking
quantum dots
binding protein
machine learning
big data
red blood cell
artificial intelligence
molecular dynamics simulations
oxide nanoparticles