Ab initio study of the 57Fe quadrupole splitting in the heme models of α- and β-subunits in tetrameric deoxyhemoglobin

Yuryeva, E. I.; Оштрах, М. И.

doi:10.1007/978-3-540-49850-6_50

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“…Bond lengths and angles for the models are given in Table 1. Details of DFT-DVM calculation of the iron electronic structure and calculation of E Q temperature dependencies were described elsewhere [15,18].…”

Section: Methodsmentioning

confidence: 99%

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

Оштрах²

2008

Hyperfine Interact

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Quantum chemical calculations of the iron electron structure and 57 Fe 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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Section: Methodsmentioning

confidence: 99%