Dipole Moment Variation Clears up Electronic Excitations in the π-Stacked Complexes of Fluorescent Protein Chromophores
Maria G. Khrenova
1, 2
,
Fedor D Mulashkin
1
,
Egor S Bulavko
3
,
Tatiana M Zakharova
1
,
Alexander Nemukhin
1, 4
2
Тип публикации: Journal Article
Дата публикации: 2020-11-18
scimago Q1
wos Q1
БС1
SJR: 1.467
CiteScore: 9.8
Impact factor: 5.3
ISSN: 15499596, 1549960X
PubMed ID:
33206518
General Chemistry
Computer Science Applications
General Chemical Engineering
Library and Information Sciences
Краткое описание
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.
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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://pubs.acs.org/doi/10.1021/acs.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 - Khrenova, Maria G.
AU - Mulashkin, Fedor D
AU - Bulavko, Egor S
AU - Zakharova, Tatiana M
AU - Nemukhin, Alexander
PY - 2020
DA - 2020/11/18
PB - American Chemical Society (ACS)
SP - 6288-6297
IS - 12
VL - 60
PMID - 33206518
SN - 1549-9596
SN - 1549-960X
ER -
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@article{2020_Khrenova,
author = {Maria G. Khrenova and Fedor D Mulashkin and Egor S Bulavko and Tatiana M Zakharova 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://pubs.acs.org/doi/10.1021/acs.jcim.0c01028},
number = {12},
pages = {6288--6297},
doi = {10.1021/acs.jcim.0c01028}
}
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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://pubs.acs.org/doi/10.1021/acs.jcim.0c01028.