Journal
CHEMICAL COMMUNICATIONS
Volume 56, Issue 81, Pages 12218-12221Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/d0cc04595k
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Funding
- Regione Autonoma della Sardegna [RASSR79857]
- Universita di Sassari (fondo di Ateneo per la ricerca 2020)
- Spanish MINECO [CTQ2017-87889-P]
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The binding modes of V(IV)O(2+)ions to hemoglobin (Hb), human serum transferrin (hTf), immunoglobulin G (IgG), vanadium bromoperoxidase (VBrPO) and (VO2+)-O-IV-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.
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