Open Access
Proceedings of SPIE - The International Society for Optical Engineering, volume 6449
Accurate modeling of the S0 -S1 photo-absorption in biological chromophores
Publication type: Proceedings Article
Publication date: 2007-02-08
Quartile SCImago
— Quartile WOS
—
Impact factor: —
ISSN: 0277786X, 1996756X
Abstract
We address the problem of quantitative evaluation of the absorption S0-S1 peaks &lgr; max of biological chromophores in vacuo by using the state-of-art computational methods of quantum theory. In particularly, we rely on the second order multiconfigurational quasidegenerate perturbation theory (MCQDPT2) following the complete active space selfconsistent field (CASSCF) calculations. The use of augmented effective Hamiltonian operators in the MCQDPT2 framework allows us to correct deficiencies of the standard multistate approaches and to obtain stable saturated solutions for the target low-lying excited states. A high accuracy of the proposed methodology is illustrated for several photoactive protein chromophores in the gas phase including all-trans retinal, green fluorescent protein type chromophores and photoactive yellow protein chromophores. It is shown that our approach provides correct ordering of states and predicts maxima of absorption bands for the S0-S1 transitions within only a few nanometers from experimental data.
Citations by journals
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1
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Proteins: Structure, Function and Genetics
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Proteins: Structure, Function and Genetics
1 publication, 16.67%
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Biophysical Chemistry
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Biophysical Chemistry
1 publication, 16.67%
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Journal of Physical Chemistry A
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Journal of Physical Chemistry A
1 publication, 16.67%
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Journal of Chemical Physics
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Journal of Chemical Physics
1 publication, 16.67%
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Journal of Chemical Theory and Computation
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Journal of Chemical Theory and Computation
1 publication, 16.67%
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Journal of Physical Chemistry B
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Journal of Physical Chemistry B
1 publication, 16.67%
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1
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Citations by publishers
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1
2
3
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American Chemical Society (ACS)
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American Chemical Society (ACS)
3 publications, 50%
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Wiley
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Wiley
1 publication, 16.67%
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Elsevier
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Elsevier
1 publication, 16.67%
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American Institute of Physics (AIP)
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American Institute of Physics (AIP)
1 publication, 16.67%
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1
2
3
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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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Nemukhin A. V. et al. Accurate modeling of the S0-S1 photo-absorption in biological chromophores // Proceedings of SPIE - The International Society for Optical Engineering. 2007. Vol. 6449.
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Nemukhin A. V., Bochenkova A. V., Bravaya K., Granovsky A. A. Accurate modeling of the S0-S1 photo-absorption in biological chromophores // Proceedings of SPIE - The International Society for Optical Engineering. 2007. Vol. 6449.
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TY - CPAPER
DO - 10.1117/12.699351
UR - https://doi.org/10.1117%2F12.699351
TI - Accurate modeling of the S0-S1 photo-absorption in biological chromophores
T2 - Proceedings of SPIE - The International Society for Optical Engineering
AU - Nemukhin, Alexander V
AU - Bochenkova, Anastasia V.
AU - Bravaya, Ksenia B.
AU - Granovsky, Alexander A
PY - 2007
DA - 2007/02/08 00:00:00
PB - SPIE
VL - 6449
SN - 0277-786X
SN - 1996-756X
ER -
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@inproceedings{2007_Nemukhin,
author = {Alexander V Nemukhin and Anastasia V. Bochenkova and Ksenia B. Bravaya and Alexander A Granovsky},
title = {Accurate modeling of the S0-S1 photo-absorption in biological chromophores},
year = {2007},
volume = {6449},
month = {feb},
publisher = {SPIE}
}