Computational modeling of the dizinc–ferroxidase complex of human H ferritin: direct comparison of the density functional theory calculated and experimental structures

Abstract

Density functional theory optimizations of structures of dizinc(II) complexes with a six-residue model of the ferroxidase center of human H ferritin have been performed and the results compared with the crystallographically determined structure of the complex as presented in Protein Data Bank file 2CEI. The model employs the full structures of Glu27, Glu62… (More)
DOI: 10.1007/s00775-009-0563-z

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