Y 95 Yur`eva, E. I. Differences of the Quadrupole Splitting and Iron ElectronicStructure for the Heme Models for alfa and beta Subunits in Deoxyhemoglobin and for Deoxymyoglobin:Quantum-Chemical Calculationsby the DFT–DVM Method / E. I. Yur`eva, M. I. Oshtrakh // Bulletin of the Russian Academy of Sciences: Physics. - 2007. - Vol. 71, № 9. - P.1229-1234 : il. - Bibliogr. : p. 1233-1234 (33 ref.) Рубрики: ХИМИЧЕСКИЕ НАУКИ Кл.слова (ненормированные): РАСЧЕТЫ КВАНТОВО-ХИМИЧЕСКИЕ -- КВАДРУПОЛЬНОЕ РАСЩЕПЛЕНИЕ -- ЖЕЛЕЗО -- СТРУКТУРА ЭЛЕКТРОННАЯ -- ПРОТЕИНЫ Аннотация: The quantum-chemical calculation of the iron electronic structure and 57 Fe quadrupole splitting??have been performed by the DFT.DVM method for rough heme models for alfa and beta 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 Mossbauer spectra of tetrameric hemoglobins with allowance for the nonequivalence??of the Fe(II) electronic structure in nonidentical subunits \\\\Expert2\\nbo\\Bulletin of the Russian Academy of Sciences Physics\\2007, V. 71, N 9, P.1229-1234.pdf |
Y 95 Yuryeva, E. I. Ab initio study of the 57Fe quadrupole splitting in the heme models of !- and β-subunits in tetrameric deoxyhemoglobin / E. I. Yuryeva, M. I. Oshtrakh. - [S. l. : s. n.]. - Bibliogr. : p. 331 (13 ref.). - Б. ц. Рубрики: ХИМИЧЕСКИЕ НАУКИ Кл.слова (ненормированные): ДЕОКСИГЕМОГЛОБИН -- КВАДРУПОЛЬНОЕ РАСЩЕПЛЕНИЕ -- РЕНТГЕНОСТРУКТУРНЫЙ АНАЛИЗ Аннотация: Ab initio X! discrete variation method was used for calculation of quadrupole splitting for the rough heme models in !- and β-subunits of tetrameric deoxyhemoglobin accounting small stereochemical variations. The differences of theoretical values of quadrupole splitting for these heme models were obtained Полный текст |
Y 95 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 for the rough heme models for ά and β-subunits and beta-subunits in deoxyhemoglobin and for deoxymyoglobin / E. I. Yuryeva, M. I. Oshtrakh // Hyperfine Interactions. - 2008. - Vol. 181. - P557-563 : il. - Bibliogr. : p. 563 (18 ref.) Рубрики: ХИМИЧЕСКИЕ НАУКИ Кл.слова (ненормированные): КВАДРУПОЛЬНОЕ РАСЩЕПЛЕНИЕ -- ДИОКСИГЕМОГЛОБИН -- ДИОКСИМИОГЛОБИН Аннотация: Quantum chemical calculations of the iron electron structure and 57Fe quadrupole splitting were made by density functional theory and X alfa discrete variation method for the rough heme models for alfa- 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 Полный текст |