title: Comparative quantum-chemical analysis of the electronic structure and Mössbauer parameters of the active site models for deoxymyoglobin and alpha- and beta-subunits of tetrameric deoxyhemoglobin.
abstract: The results of iterative extended Huckel calculations of the electronic structure of the penta-coordinated Fe(II)-porphyn-imidazole complexes as models for deoxymyoglobin and alpha- and beta-subunits of tetrameric deoxyhemoglobin are presented. Temperature dependences of the Fe-57 nuclei quadrupole splitting and isomer shift for deoxymyoglobin and alpha- and beta-subunits of tetrameric deoxyhemoglobin models were calculated taking into account the spin-orbit coupling between ground and low-lying Fe(II) high spin terms. The results show that the electronic structure and Mössbauer parameters are sensitive to the stereochemical differences of the active sites in deoxymyoglobin and alpha- and beta-subunits of tetrameric deoxyhemoglobin.
authors.affiliation: Institute of Biophysics, Ministry of Health, Moscow, USSR.
authors.forename: V I
authors.initials: VI
authors.lastname: Khleskov
authors.forename: B N
authors.initials: BN
authors.lastname: Burykin
authors.forename: A B
authors.initials: AB
authors.lastname: Smirnov
authors.forename: M I
authors.initials: MI
authors.lastname: Oshtrakh
mesh_terms: D001665:Binding Sites; D006441:Hemoglobin A; D006454:Hemoglobins; D007536:Isomerism; D046911:Macromolecular Substances; D009211:Myoglobin / Q000031:analogs & derivatives*; D015204:Spectroscopy, Mossbauer
chemical_list: D006454:Hemoglobins; D046911:Macromolecular Substances; D009211:Myoglobin; C055547:deoxymyoglobin; C100003:deoxyhemoglobin; D006441:Hemoglobin A