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DFT modeling of the first step of plastoquinol oxidation by the iron–sulfur protein of the cytochrome b6f complex

Leila Yur'evna Ustynyuk 1
Leila Yur'evna Ustynyuk
, 
Boris Vyacheslavovich Trubitsin 2
Boris Vyacheslavovich Trubitsin
, 
Alexander Nikolaevich Tikhonov 2
Alexander Nikolaevich Tikhonov
10.1016/j.mencom.2018.03.020
Published 2018-03-01
Communication , Volume 28, Issue 2, 170-172
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Ustynyuk L. Y., Trubitsin B. V., Tikhonov A. N. DFT modeling of the first step of plastoquinol oxidation by the iron–sulfur protein of the cytochrome b6f complex // Mendeleev Communications. 2018. Vol. 28. No. 2. pp. 170-172.
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Ustynyuk L. Y., Trubitsin B. V., Tikhonov A. N. DFT modeling of the first step of plastoquinol oxidation by the iron–sulfur protein of the cytochrome b6f complex // Mendeleev Communications. 2018. Vol. 28. No. 2. pp. 170-172.
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TY - JOUR
DO - 10.1016/j.mencom.2018.03.020
UR - https://mendcomm.colab.ws/publications/10.1016/j.mencom.2018.03.020
TI - DFT modeling of the first step of plastoquinol oxidation by the iron–sulfur protein of the cytochrome b6f complex
T2 - Mendeleev Communications
AU - Ustynyuk, Leila Yur'evna
AU - Trubitsin, Boris Vyacheslavovich
AU - Tikhonov, Alexander Nikolaevich
PY - 2018
DA - 2018/03/01
PB - Mendeleev Communications
SP - 170-172
IS - 2
VL - 28
ER -
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@article{2018_Ustynyuk,
author = {Leila Yur'evna Ustynyuk and Boris Vyacheslavovich Trubitsin and Alexander Nikolaevich Tikhonov},
title = {DFT modeling of the first step of plastoquinol oxidation by the iron–sulfur protein of the cytochrome b6f complex},
journal = {Mendeleev Communications},
year = {2018},
volume = {28},
publisher = {Mendeleev Communications},
month = {Mar},
url = {https://mendcomm.colab.ws/publications/10.1016/j.mencom.2018.03.020},
number = {2},
pages = {170--172},
doi = {10.1016/j.mencom.2018.03.020}
}
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Ustynyuk, Leila Yur'evna, et al. “DFT modeling of the first step of plastoquinol oxidation by the iron–sulfur protein of the cytochrome b6f complex.” Mendeleev Communications, vol. 28, no. 2, Mar. 2018, pp. 170-172. https://mendcomm.colab.ws/publications/10.1016/j.mencom.2018.03.020.

Abstract

DFT analysis of several models for 2,3,5-trimethylbenzoquinol oxidation in the catalytic center of the cytochrome b6 f complex, consisting of the [Fe2S2] cluster and its surroundings, has been performed. The comparison of optimized structures with different numbers (14–20) of fixed internal coordinates allowed us to find an optimal model close to the crystal structure.

References

1.
Structure and Function of Cytochrome bc Complexes
Berry E.A., Guergova-Kuras M., Huang L., Crofts A.R.
Annual Review of Biochemistry, 2000
4.
An atypical haem in the cytochrome b6f complex
Stroebel D., Choquet Y., Popot J., Picot D.
Nature, 2003
7.
Mechanism on Two-Electron Oxidation of Ubiquinol at the Qp Site in Cytochrome bc1 Complex: B3LYP Study with Broken Symmetry
Shimizu M., Katsuda N., Katsurada T., Mitani M., Yoshioka Y.
Journal of Physical Chemistry B, 2008
9.
10.1016/j.mencom.2018.03.020_bib0045
Kuznetsov
Zh. Fiz. Khim., 2013
10.
in press http://molsoft.com/getbrowser.cgi?product=icm&act=list.
11.
Insights into properties and energetics of iron–sulfur proteins from simple clusters to nitrogenase
Noodleman L., Lovell T., Liu T., Himo F., Torres R.A.
Current Opinion in Chemical Biology, 2002
13.
Generalized Gradient Approximation Made Simple
Perdew J.P., Burke K., Ernzerhof M.
Physical Review Letters, 1996
15.
10.1016/j.mencom.2018.03.020_bib0075
Blumenfeld
Biophysical Thermodynamics of Intracellular Processes. Molecular Machines of the Living Cell, 1994