Please use this identifier to cite or link to this item: http://elar.uspu.ru/handle/uspu/5371
Title: The DFT-DVM theoretical study of the differences of quadrupole splitting and the iron electronic structure for the rough heme models for alpha- and beta-subunits in deoxyhemoglobin and for deoxymyoglobin
Authors: Yuryeva, E. I.
Oshtrakh, M. I.
Issue Date: 2008
Publisher: SPRINGER
Citation: Yuryeva E. I. The DFT-DVM theoretical study of the differences of quadrupole splitting and the iron electronic structure for the rough heme models for alpha- and beta-subunits in deoxyhemoglobin and for deoxymyoglobin / E. I. Yuryeva, M. I. Oshtrakh // Hyperfine interactions. — 2008. — Vol. 181, iss. 1-3. — P. 37-43.
Abstract: Quantum chemical calculations of the iron electron structure and (57)Fe quadrupole splitting were made by density functional theory and X alpha discrete variation method for the rough heme models for alpha- and beta-subunits in deoxyhemoglobin and for deoxymyoglobin accounting stereochemical differences of the active sites in native proteins. The calculations revealed differences of quadrupole splitting temperature dependences for three models indicating sensitivity of quadrupole splitting and Fe(II) electronic structure to small variations of iron stereochemistry.
Keywords: QUADRUPOLE SPLITTING
DFT-DVM CALCULATIONS
HEME MODELS
DEOXYHEMOGLOBIN AND DEOXYMYOGLOBIN
MOSSBAUER-SPECTRA
TETRAMERIC DEOXYHEMOGLOBIN
HEMOGLOBIN
STEREOCHEMISTRY
RESOLUTION
FEATURES
URI: http://elar.uspu.ru/handle/uspu/5371
DOI: 10.1007/s10751-008-9699-4
Appears in Collections:Научные публикации, проиндексированные в Scopus и Web of Science

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