Application of DFT Methods in the Study of VIVO2+–Peptide Interactions

✍ Scribed by Giovanni Micera; Eugenio Garribba

• Book ID: 102831262
• Publisher: John Wiley and Sons
• Year: 2010
• Tongue: English
• Weight: 619 KB
• Volume: 2010
• Category: Article
• ISSN: 1434-1948
• DOI: 10.1002/ejic.201000382

✦ Synopsis

V IV O 2+ complexes formed by histidylglycylglycine (HisGly-GlyH), glycylglycylhistidine (GlyGlyHisH), glycylglycylcysteine (GlyGlyCysH 2 ), N-glycyl-bis(imidazol-2-yl)methylamine (Gly-BIMA), N-glycyl-bis(pyridin-2-yl)methylamine (Gly-BPMA), salicylglycyl-L-alanine (SalGly-L-AlaH 2 ) and 1,2-bis(2-hydroxybenzamido)benzene (H 2 hybeb) in their fully deprotonated form were studied by density functional theory (DFT) methods. They are characterised by different total electric charges, total equatorial charges and number of V-N - amide bonds. DFT calculations enable structural features, like V-donor bond lengths, and spectroscopic features, like electron paramagnetic resonance (EPR) and electronic absorption parameters, to be calculated. The results suggest that an amide group coordinates vanadium in the