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- Title
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.
- Authors
Yuryeva, E. I.; Oshtrakh, M. I.
- 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.
- Subjects
QUANTUM chemistry; DENSITY functionals; QUADRUPOLE moments; MYOGLOBIN; STEREOCHEMISTRY; HYPERFINE interactions
- Publication
Hyperfine Interactions, 2007, Vol 181, Issue 1-3, p37
- ISSN
0304-3843
- Publication type
Article
- DOI
10.1007/s10751-008-9699-4