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Pis'ma v Zhurnal Èksperimental'noi i Teoreticheskoi Fiziki, 2016, Volume 103, Issue 10, Pages 742–746
DOI: https://doi.org/10.7868/S0370274X16100106 (Mi jetpl4948) 		 
This article is cited in 8 scientific papers (total in 8 papers)

BIOPHYSICS

Spin state transition in active center of hemoglobin molecule: DFT + DMFT study

D. Novoselovab, D. M. Korotina, V. I. Anisimovba

a Institute of Metal Physics, 620990 Yekaterinburg, Russia
b Ural Federal University, 620002 Yekaterinburg, Russia
Full-text PDF (431 kB) Citations (8)
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DOI: https://doi.org/10.7868/S0370274X16100106
Abstract: An ab initio study of electronic and spin configurations of the iron ion in the active center of the human hemoglobin molecule is presented. With a combination of the Density Functional Theory (DFT) method and the Dynamical Mean Field Theory (DMFT) approach the spin state transition description in the iron ion during the oxidation process is significantly improved in comparison with previous attempts. It was found that the origin of the iron ion local moment behavior both for the high-spin and for the low-spin states in the hemoglobin molecule is caused by the presence of a mixture of several atomic states with comparable statistical probability.
Funding agency Grant number
Russian Science Foundation 14-22-00004
The present work was supported by the grant of the Russian Science Foundation (project # 14-22-00004).
Received: 09.03.2016
English version:
Journal of Experimental and Theoretical Physics Letters, 2016, Volume 103, Issue 10, Pages 658–662
DOI: https://doi.org/10.1134/S002136401610009X
Bibliographic databases:
Document Type: Article
Language: English
Citation: D. Novoselov, D. M. Korotin, V. I. Anisimov, “Spin state transition in active center of hemoglobin molecule: DFT + DMFT study”, Pis'ma v Zh. Èksper. Teoret. Fiz., 103:10 (2016), 742–746; JETP Letters, 103:10 (2016), 658–662
Citation in format AMSBIB
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    • This publication is cited in the following 8 articles:
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