Вид документа : Статья из журнала Шифр издания : 54/Y 95 Автор(ы) : Yuryeva E. I., Oshtrakh M.I. Заглавие : 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 Место публикации : Hyperfine Interactions. - 2008. - Vol. 181. - С. 557-563: il. Примечания : Bibliogr. : p. 563 (18 ref.) ББК : 54 Предметные рубрики: ХИМИЧЕСКИЕ НАУКИ Ключевые слова (''Своб.индексиров.''): 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 Доп.точки доступа: Oshtrakh, M.I.; Юрьева Эльмира Ибрагимовна