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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
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.
Received: 09.03.2016
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
Linking options:
https://www.mathnet.ru/eng/jetpl4948 https://www.mathnet.ru/eng/jetpl/v103/i10/p742
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Abstract page: | 158 | Full-text PDF : | 33 | References: | 35 | First page: | 13 |
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