Journal of Physical Chemistry A, volume 112, issue 37, pages 8804-8810
Modeling photoabsorption of the asFP595 chromophore
Publication type: Journal Article
Publication date: 2008-08-27
Journal:
Journal of Physical Chemistry A
Quartile SCImago
Q2
Quartile WOS
Q2
Impact factor: 2.9
ISSN: 10895639, 15205215
Physical and Theoretical Chemistry
Abstract
The fluorescent protein asFP595 is a promising photoswitchable biomarker for studying processes in living cells. We present the results of a high level theoretical study of photoabsorption properties of the model asFP595 chromophore molecule in biologically relevant protonation states: anionic, zwitterionic, and neutral. Ground state equilibrium geometry parameters are optimized in the PBE0/(aug)-cc-pVDZ density functional theory approximation. An augmented version of multiconfigurational quasidegenerate perturbation theory (aug-MCQDPT2) following the state-averaged CASSCF/(aug)-cc-pVDZ calculations is used to estimate the vertical S0-S1 excitation energies for all chromophore species. An accuracy of this approach is validated by comparing the computed estimates of the S0-S1 absorption maximum of the closely related chromophore from the DsRed protein to the known experimental value in the gas phase. An influence of the CASSCF active space on the aug-MCQDPT2 excitation energies is analyzed. The zwitterionic form of the asFP595 chromophore is found to be the most sensitive to a particular choice and amount of active orbitals. This observation is explained by the charge-transfer type of the S0-S1 transition involving the entire conjugated pi-electron system for the zwitterionic protonation state. According to the calculation results, the anionic form in the trans conformation is found to possess the most red-shifted absorption band with the maximum located at 543 nm. The bands of the zwitterionic and neutral forms are considerably blue-shifted compared to those of the anionic form. These conclusions are at variance with the results obtained in the TDDFT approximation for the asFP595 chromophore. The absorption wavelengths computed in the aug-MCQDPT2/CASSCF theory are as follows: 543 (535), 470 (476), and 415 (417) nm for the anionic, zwitterionic, and neutral forms of the trans and cis (in parentheses) isomers of the asFP595 chromophore. These data can be used as a reference for further theoretical studies of the asFP595 chromophore in different media and for modeling photoabsorption properties of the asFP595 fluorescent protein.
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Bravaya K. et al. Modeling photoabsorption of the asFP595 chromophore // Journal of Physical Chemistry A. 2008. Vol. 112. No. 37. pp. 8804-8810.
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Bravaya K., Bochenkova A. V., Granovsky A. A., Savitsky A., Nemukhin A. Modeling photoabsorption of the asFP595 chromophore // Journal of Physical Chemistry A. 2008. Vol. 112. No. 37. pp. 8804-8810.
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TY - JOUR
DO - 10.1021/jp804183w
UR - https://doi.org/10.1021%2Fjp804183w
TI - Modeling photoabsorption of the asFP595 chromophore
T2 - Journal of Physical Chemistry A
AU - Granovsky, Alexander A
AU - Bravaya, Ksenia B.
AU - Bochenkova, Anastasia V.
AU - Savitsky, Alexander
AU - Nemukhin, Alexander
PY - 2008
DA - 2008/08/27 00:00:00
PB - American Chemical Society (ACS)
SP - 8804-8810
IS - 37
VL - 112
SN - 1089-5639
SN - 1520-5215
ER -
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@article{2008_Bravaya,
author = {Alexander A Granovsky and Ksenia B. Bravaya and Anastasia V. Bochenkova and Alexander Savitsky and Alexander Nemukhin},
title = {Modeling photoabsorption of the asFP595 chromophore},
journal = {Journal of Physical Chemistry A},
year = {2008},
volume = {112},
publisher = {American Chemical Society (ACS)},
month = {aug},
url = {https://doi.org/10.1021%2Fjp804183w},
number = {37},
pages = {8804--8810},
doi = {10.1021/jp804183w}
}
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Bravaya, Ksenia B., et al. “Modeling photoabsorption of the asFP595 chromophore.” Journal of Physical Chemistry A, vol. 112, no. 37, Aug. 2008, pp. 8804-8810. https://doi.org/10.1021%2Fjp804183w.