Differences of the quadrupole splitting and iron electronic structure for the heme models for α and β subunits in deoxyhemoglobin and for deoxymyoglobin: Quantum-chemical calculations by the DFT-DVM method / Yur'eva E.I., Oshtrakh M.I. // Bulletin of the Russian Academy of Sciences: Physics. - 2007. - V. 71, l. 9. - P. 1229-1234.

ISSN:

10628738

Type:

Article

Abstract:

The quantum-chemical calculation of the iron electronic structure and 57Fe quadrupole splitting have been performed by the DFT-DVM method for rough heme models for α and β subunits in deoxyhemoglobin and for deoxymyoglobine, which take into account stereochemical differences of the active cites in native proteins. The calculations revealed differences in the temperature dependences of quadrupole splitting for the three models, indicating sensitivity of the quadrupole splitting and Fe(II) electronic structure to small stereochemical variations in the nearest iron environment. The theoretical results confirmed the possibility of approximating experimental Mössbauer spectra of tetrameric hemoglobins with allowance for the nonequivalence of the Fe(II) electronic structure in nonidentical subunits. © Allerton Press, Inc. 2007.

Author keywords:

Index keywords:

Electronic structure; Hemoglobin; Iron; Mossbauer spectroscopy; Proteins; Stereochemistry; Deoxyhemoglobin; Deoxymyoglobine; Quadrupole splitting; Quantum chemistry

DOI:

10.3103/S1062873807090079

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Affiliations	Institute of Solid State Chemistry, Ural Branch, Russian Academy of Sciences, ul. Pervomaiskaya 91, Yekaterinburg 620029, Russian Federation; Ural State Pedagogical University, pr. Kosmonavtov 26, Yekaterinburg 620219, Russian Federation; Ural State Technical University, ul. Mira 19, Yekaterinburg 620002, Russian Federation
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Correspondence Address	Oshtrakh, M.I.; Institute of Solid State Chemistry Ural Branch, Russian Academy of Sciences, ul. Pervomaiskaya 91, Yekaterinburg 620029, Russian Federation; email: oshtrakh@mail.utnet.ru
Language of Original Document	English
Abbreviated Source Title	Bull. Russ. Acad. Sci. Phys.
Source	Scopus