The DFT-DVM theoretical study of the differences of quadrupole splitting and the iron electronic structure for the rough heme models for α- and β-subunits in deoxyhemoglobin and for deoxymyoglobin / Yuryeva E.I., Oshtrakh M.I. // Hyperfine Interactions. - 2008. - V. 181, l. 1-3. - P. 37-43.

ISSN:

03043843

Type:

Article

Abstract:

Quantum chemical calculations of the iron electron structure and 57Fe quadrupole splitting were made by density functional theory and Xα discrete variation method for the rough heme models for α- and β-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. © 2008 Springer Science+Business Media B.V.

Author keywords:

Deoxyhemoglobin and deoxymyoglobin; DFT-DVM calculations; Heme models; Quadrupole splitting

Index keywords:

нет данных

DOI:

10.1007/s10751-008-9699-4

Смотреть в Scopus:

https://www.scopus.com/inward/record.uri?eid=2-s2.0-54849421139&doi=10.1007%2fs10751-008-9699-4&partnerID=40&md5=535a7089a428962e3d03912556481be9

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Другие поля

Поле	Значение
Link	https://www.scopus.com/inward/record.uri?eid=2-s2.0-54849421139&doi=10.1007%2fs10751-008-9699-4&partnerID=40&md5=535a7089a428962e3d03912556481be9
Affiliations	Institute of Solid State Chemistry of the Ural Branch of the Russian Academy of Sciences, Ekaterinburg 620041, Russian Federation; Ural State Pedagogical University, Ekaterinburg 620017, Russian Federation; Faculty of Physical Techniques and Devices for Quality Control, Ural State Technical University - UPI, Ekaterinburg 620002, Russian Federation
Author Keywords	Deoxyhemoglobin and deoxymyoglobin; DFT-DVM calculations; Heme models; Quadrupole splitting
References	Perutz, M.F., Fermi, G., Luisi, B., Shaanan, B., Liddington, R.C., (1987) Acc. Chem. Res., 20, p. 309; Rifkind, J.M., Eichhorn, G.L., Marzilli, L.G., (1987) Advances in Inorganic Biochemistry, Vol. 7, p. 155. , Elsevier New York; Perutz, M.F., Wilkinson, A.J., Paoli, M., Dodson, G.G., (1998) Ann. Rev. Biophys. Biomol. Struct., 27, p. 1; Phillips, S.E.V., (1980) J. Mol. Biol., 142, p. 531; Fermi, G., Perutz, M.F., Shaanan, B., Fourme, R., (1984) J. Mol. Biol., 175, p. 159; Maeda, Y., (1978) Adv. Biophys., 11, p. 199; Oshtrakh, M.I., Semionkin, V.A., (1985) Mol. Biol. (Mosc.), 19, p. 1310; Oshtrakh, M.I., Semionkin, V.A., Burykin, B.N., Khleskov, V.I., (1989) Mol. Phys., 66, p. 531; Oshtrakh, M.I., (1998) Z. Naturforsch., 53, p. 608; Oshtrakh, M.I., Semionkin, V.A., (2004) Hyperfine Interact., 159, p. 345; Burykin, B.N., Khleskov, V.I., Oshtrakh, M.I., Semionkin, V.A., (1987) Mol. Biol. (Mosc.), 21, p. 1677; Khleskov, V.I., Burykin, B.N., Smirnov, A.B., Oshtrakh, M.I., (1988) Biochem. Biophys. Res. Commun., 155, p. 1255; Averill, F.W., Ellis, D.E.J., (1973) Chem. Phys., 59, p. 6412; Zhi, Z., Guenzburger, D., Ellis, D.E., (2004) J. Mol. Struct. (Theochem), 678, p. 145; Yuryeva, E.I., Oshtrakh, M.I., (2005) Hyperfine Interact., 165, p. 327; Takano, T., Hall, S.R., Ashida, T., (1984) Methods and Applications in Crystallographic Computing, p. 262. , Oxford University Press Oxford; Watson, R.E., (1958) Phys. Rev., 111, p. 1108; Yuryeva, E.I., Oshtrakh, M.I., (2007) Izv. Rus. Acad. Sci. Ser. Phys., 71, p. 1255
Correspondence Address	Oshtrakh, M. I.; Faculty of Physical Techniques and Devices for Quality Control, Ural State Technical University - UPI, Ekaterinburg 620002, Russian Federation; email: oshtrakh@mail.utnet.ru
CODEN	HYIND
Language of Original Document	English
Abbreviated Source Title	Hyperfine Interact.
Source	Scopus