Journal of Chemical Information and Modeling, volume 60, issue 12, pages 6288-6297
Dipole Moment Variation Clears up Electronic Excitations in the π-Stacked Complexes of Fluorescent Protein Chromophores
Khrenova Maria G.
1, 2
,
Mulashkin Fedor D
1
,
Bulavko Egor S
3
,
Zakharova Tatiana M
1
,
Nemukhin Alexander
1, 4
Publication type: Journal Article
Publication date: 2020-11-18
Quartile SCImago
Q1
Quartile WOS
Q1
Impact factor: 5.6
ISSN: 15499596, 1549960X
General Chemistry
Computer Science Applications
General Chemical Engineering
Library and Information Sciences
Abstract
We propose a quantitative structure-property relationship (QSPR) model for prediction of spectral tuning in cyan, green, orange, and red fluorescent proteins, which are engineered by motifs of the green fluorescent protein. Protein variants, in which their chromophores are involved in the π-stacking interaction with amino acid residues tyrosine, phenylalanine, and histidine, are prospective markers useful in bioimaging and super-resolution microscopy. In this work, we constructed training sets of the π-stacked complexes of four fluorescent protein chromophores (of the green, orange, red, and cyan series) with various substituted benzenes and imidazoles and tested the use of dipole moment variation upon excitation (DMV) as a descriptor to evaluate the vertical excitation energies in these systems. To validate this approach, we computed and analyzed electron density distributions of the π-stacked complexes and correlated the QSPR predictions with the reference values of the transition energies obtained using the high-level ab initio quantum chemistry methods. According to our results, the use of the DMV descriptor allows one to predict excitation energies in the π-stacked complexes with errors not exceeding 0.1 eV, which makes this model a practically useful tool in the development of efficient fluorescent markers for in vivo imaging.
Citations by journals
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Journal of Chemical Information and Modeling
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Journal of Chemical Information and Modeling
1 publication, 20%
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International Journal of Molecular Sciences
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International Journal of Molecular Sciences
1 publication, 20%
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Journal of Physical Chemistry B
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Journal of Physical Chemistry B
1 publication, 20%
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Citations by publishers
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American Chemical Society (ACS)
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American Chemical Society (ACS)
2 publications, 40%
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Multidisciplinary Digital Publishing Institute (MDPI)
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Multidisciplinary Digital Publishing Institute (MDPI)
1 publication, 20%
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Khrenova M. G. et al. Dipole Moment Variation Clears up Electronic Excitations in the π-Stacked Complexes of Fluorescent Protein Chromophores // Journal of Chemical Information and Modeling. 2020. Vol. 60. No. 12. pp. 6288-6297.
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Khrenova M. G., Mulashkin F. D., Bulavko E. S., Zakharova T. M., Nemukhin A. Dipole Moment Variation Clears up Electronic Excitations in the π-Stacked Complexes of Fluorescent Protein Chromophores // Journal of Chemical Information and Modeling. 2020. Vol. 60. No. 12. pp. 6288-6297.
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TY - JOUR
DO - 10.1021/acs.jcim.0c01028
UR - https://doi.org/10.1021%2Facs.jcim.0c01028
TI - Dipole Moment Variation Clears up Electronic Excitations in the π-Stacked Complexes of Fluorescent Protein Chromophores
T2 - Journal of Chemical Information and Modeling
AU - Mulashkin, Fedor D
AU - Bulavko, Egor S
AU - Zakharova, Tatiana M
AU - Khrenova, Maria G.
AU - Nemukhin, Alexander
PY - 2020
DA - 2020/11/18 00:00:00
PB - American Chemical Society (ACS)
SP - 6288-6297
IS - 12
VL - 60
SN - 1549-9596
SN - 1549-960X
ER -
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@article{2020_Khrenova,
author = {Fedor D Mulashkin and Egor S Bulavko and Tatiana M Zakharova and Maria G. Khrenova and Alexander Nemukhin},
title = {Dipole Moment Variation Clears up Electronic Excitations in the π-Stacked Complexes of Fluorescent Protein Chromophores},
journal = {Journal of Chemical Information and Modeling},
year = {2020},
volume = {60},
publisher = {American Chemical Society (ACS)},
month = {nov},
url = {https://doi.org/10.1021%2Facs.jcim.0c01028},
number = {12},
pages = {6288--6297},
doi = {10.1021/acs.jcim.0c01028}
}
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MLA
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Khrenova, Maria G., et al. “Dipole Moment Variation Clears up Electronic Excitations in the π-Stacked Complexes of Fluorescent Protein Chromophores.” Journal of Chemical Information and Modeling, vol. 60, no. 12, Nov. 2020, pp. 6288-6297. https://doi.org/10.1021%2Facs.jcim.0c01028.
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