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.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
R. Chandra, R. M. Tiwari, P. Kaur, M. Sharma, R. Jain, and Dass, Ind. J. Clin. Biochem. 15, 183 (2000).
A. M. P. Sena, V. Brzdov, and D. R. Bowler, Phys. Rev. B 79, 245404 (2009).
D. D. O’Regan, N. D. M. Hine, M. C. Payne, and A. A. Mostofi, Phys. Rev. B 82, 081102 (2010).
M. Radon and K. Pierloot, J. Phys. Chem. A 112, 11824 (2008).
H. Chuanjiang, A. Roth, M. K. Ellison, J. An, C. M. Ellis, C. E. Schulz, and W. R. Scheidt, J. Am. Chem. Soc. 127, 5675 (2005).
P. M. Panchmatia, B. Sanyal, and P. M. Oppeneer, Chem. Phys. 343, 47 (2008).
D. A. Scherlis, M. Cococcioni, P. Sit, and N. Marzari, J. Phys. Chem. B 111, 7384 (2007).
P. M. Panchmatia, M. E. Ali, B. Sanyal, and P. M. Oppeneer, J. Phys. Chem. A 114, 13381 (2010).
W. R. Scheidt and C. A. Reed, Chem. Rev. 81, 543 (1981).
C. Weber, D. D. O’Regan, N. D. M. Hine, P. B. Littlewood, G. Kotliar, and M. C. Payne, Phys. Rev. Lett. 110, 106402 (2013).
S. Y. Park, T. Yokoyama, N. Shibayama, Y. Shiro, and J. R. Tame, J. Mol. Biol. 360, 690 (2006).
G. Fermi, M. F. Perutz, B. Shaanan, and R. Fourme, J. Mol. Biol. 175, 159 (1984).
B. Shaanan, J. Mol. Biol. 171, 31 (1983).
P. Giannozzi, S. Baroni, N. Bonini, et al. (Collab.), J. Phys.: Condens. Matter 21, 395502 (2009).
D. Korotin, A. V. Kozhevnikov, S. L. Skornyakov, I. Leonov, N. Binggeli, V. I. Anisimov, and G. Trimarchi, Eur. Phys. J. B 65, 91 (2008).
M. Korotin, T. Fujiwara, and V. Anisimov, Phys. Rev. B 62, 5696 (2000).
A. K. McMahan, R. M. Martin, and S. Satpathy, Phys. Rev. B 38, 6650 (1988).
M. S. Hybertsen, M. Schlüter, and N. E. Christensen, Phys. Rev. B 39, 9028 (1989).
http://amulet-code.org.
W. Metzner and D. Vollhardt, Phys. Rev. Lett. 62, 324 (1989).
V. I. Anisimov, A. I. Poteryaev, M. A. Korotin, A. O. Anokhin, and G. Kotliar, J. Phys.: Condens. Matter 9, 7359 (1997).
E. Gull, A. J. Millis, A. I. Lichtenstein, A. N. Rubtsov, M. Troyer, and P. Werner, Rev. Mod. Phys. 83, 349 (2011).
P. Werner, A. Comanac, L. de’ Medici, M. Troyer, and A. J. Millis, Phys. Rev. Lett. 97, 076405 (2006).
P. Werner and A. J. Millis, Phys. Rev. B 74, 1 (2006).
P. Werner and A. J. Millis, Phys. Rev. Lett. 99, 126405 (2007).
L. Pauling and C. D. Coryell, Proc. Natl. Acad. Sci. USA 22, 210 (1936).
Author information
Authors and Affiliations
Corresponding author
Additional information
The article is published in the original.
Rights and permissions
About this article
Cite this article
Novoselov, D., Korotin, D.M. & Anisimov, V.I. Spin state transition in the active center of the hemoglobin molecule: DFT + DMFT study. Jetp Lett. 103, 658–662 (2016). https://doi.org/10.1134/S002136401610009X
Received:
Published:
Issue Date:
DOI: https://doi.org/10.1134/S002136401610009X