Journal of Chemical Theory and Computation, volume 6, issue 8, pages 2293-2302
Quantum chemistry calculations provide support to the mechanism of the light-induced structural changes in the flavin-binding photoreceptor proteins
Grigorenko Bella
1
,
Krylov Anna I.
1
,
Publication type: Journal Article
Publication date: 2010-07-01
Quartile SCImago
Q1
Quartile WOS
Q1
Impact factor: 5.5
ISSN: 15499618, 15499626
Physical and Theoretical Chemistry
Computer Science Applications
Abstract
The proposed mechanisms of photoinduced reactions in the blue light using flavin chromophore photoreceptor proteins are primarily based on the results of X-ray crystallography and spectroscopy studies. Of particular value are the observed band shifts in optical and vibrational spectra upon formation of the signaling (light-induced) state. However, the same set of experimental data has given rise to contradictory interpretations suggesting different structures of the dark and signaling states. To verify the specific mechanism of light-induced changes involving the rotation/tautomerization transformations with the conserved Gln residue near the flavin chromophore, we performed accurate quantum chemical calculations of the equilibrium structures, vibrational and absorption bands of the model systems mimicking the BLUF domain of flavoprotein AppA. Geometry optimization and calculations of vibrational frequencies were carried out with the QM(B3LYP/cc-pVDZ)/MM(AMBER) approach starting from the representative molecular dynamics (MD) snapshots. The MD simulations were initiated from the available crystal structures of the AppA protein. Calculations of the vertical excitation energies were performed with the scaled opposite spin configuration interaction with single substitutions SOS-CIS(D) method that enables efficient treatment of excited states in large molecular systems. The computed molecular structures as well as the spectral shifts (the red shift by 12÷16 nm in absorption and the downshift by 25 cm(-1) for the C4═O flavin vibrational mode) are in excellent agreement with the experimental results, lending a strong support to the mechanism proposed by Domratcheva et al. (Biophys. J. 2008, 94, 3872).
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1 publication, 2.7%
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1 publication, 2.7%
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- We do not take into account publications that without a DOI.
- Statistics recalculated only for publications connected to researchers, organizations and labs registered on the platform.
- Statistics recalculated weekly.
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Khrenova M. G. et al. Quantum chemistry calculations provide support to the mechanism of the light-induced structural changes in the flavin-binding photoreceptor proteins // Journal of Chemical Theory and Computation. 2010. Vol. 6. No. 8. pp. 2293-2302.
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Khrenova M. G., Nemukhin A., Grigorenko B., Krylov A. I., Domratcheva T. Quantum chemistry calculations provide support to the mechanism of the light-induced structural changes in the flavin-binding photoreceptor proteins // Journal of Chemical Theory and Computation. 2010. Vol. 6. No. 8. pp. 2293-2302.
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TY - JOUR
DO - 10.1021/ct100179p
UR - https://doi.org/10.1021%2Fct100179p
TI - Quantum chemistry calculations provide support to the mechanism of the light-induced structural changes in the flavin-binding photoreceptor proteins
T2 - Journal of Chemical Theory and Computation
AU - Khrenova, Maria G.
AU - Nemukhin, Alexander
AU - Grigorenko, Bella
AU - Krylov, Anna I.
AU - Domratcheva, Tatiana
PY - 2010
DA - 2010/07/01 00:00:00
PB - American Chemical Society (ACS)
SP - 2293-2302
IS - 8
VL - 6
SN - 1549-9618
SN - 1549-9626
ER -
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@article{2010_Khrenova,
author = {Maria G. Khrenova and Alexander Nemukhin and Bella Grigorenko and Anna I. Krylov and Tatiana Domratcheva},
title = {Quantum chemistry calculations provide support to the mechanism of the light-induced structural changes in the flavin-binding photoreceptor proteins},
journal = {Journal of Chemical Theory and Computation},
year = {2010},
volume = {6},
publisher = {American Chemical Society (ACS)},
month = {jul},
url = {https://doi.org/10.1021%2Fct100179p},
number = {8},
pages = {2293--2302},
doi = {10.1021/ct100179p}
}
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MLA
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Khrenova, Maria G., et al. “Quantum chemistry calculations provide support to the mechanism of the light-induced structural changes in the flavin-binding photoreceptor proteins.” Journal of Chemical Theory and Computation, vol. 6, no. 8, Jul. 2010, pp. 2293-2302. https://doi.org/10.1021%2Fct100179p.