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 / Yuryeva E. I.,Oshtrakh M. I. // HYPERFINE INTERACTIONS. - 2008. - V. 181, l. 1-3. - P. 37-43.

ISSN/EISSN:

0304-3843 / нет данных

Type:

Article

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.

Author keywords:

Quadrupole splitting; DFT-DVM calculations; Heme models; Deoxyhemoglobin and deoxymyoglobin MOSSBAUER-SPECTRA; TETRAMERIC DEOXYHEMOGLOBIN; HEMOGLOBIN; STEREOCHEMISTRY; RESOLUTION; FEATURES

DOI:

10.1007/s10751-008-9699-4

Web of Science ID:

ISI:000260281100005

Соавторы в МНС:

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Другие поля

Поле	Значение
Month	JAN
Publisher	SPRINGER
Address	VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS
Language	English
Keywords-Plus	MOSSBAUER-SPECTRA; TETRAMERIC DEOXYHEMOGLOBIN; HEMOGLOBIN; STEREOCHEMISTRY; RESOLUTION; FEATURES
Research-Areas	Physics
Web-of-Science-Categories	Physics, Atomic, Molecular \& Chemical; Physics, Condensed Matter; Physics, Nuclear
Author-Email	oshtrakh@mail.utnet.ru
ResearcherID-Numbers	Oshtrakh, Mikhail/L-8342-2016
ORCID-Numbers	Oshtrakh, Mikhail/0000-0002-2937-5194
Number-of-Cited-References	18
Usage-Count-Since-2013	1
Journal-ISO	Hyperfine Interact.
Doc-Delivery-Number	363QF