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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 |
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| Authors: | E I Yuryeva M I Oshtrakh |
| Institution: | 1. Institute of Solid State Chemistry of the Ural Branch of the Russian Academy of Sciences, Ekaterinburg, 620041, Russian Federation 2. Ural State Pedagogical University, Ekaterinburg, 620017, Russian Federation 3. Faculty of Physical Techniques and Devices for Quality Control, Ural State Technical University—UPI, Ekaterinburg, 620002, Russian Federation |
| 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. |
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