Journal of Physical Chemistry B, volume 123, issue 29, pages 6133-6149

Computational Challenges in Modeling of Representative Bioimaging Proteins: GFP-Like Proteins, Flavoproteins, and Phytochromes

Publication typeJournal Article
Publication date2019-05-01
Quartile SCImago
Q1
Quartile WOS
Q3
Impact factor3.3
ISSN15206106, 15205207
Materials Chemistry
Surfaces, Coatings and Films
Physical and Theoretical Chemistry
Abstract
Remarkable success in engineering novel efficient biomarkers based on fluorescent and photoactive proteins provokes a question of whether computational modeling of their properties can contribute to this important field. In this Feature Article, we analyze selected papers devoted to computer simulations of three types of photoactive systems: the green fluorescent protein and its derivatives, the flavin-binding proteins, and the phytochrome domains. The main emphasis is on structures, optical spectra, and chemical reactions in the chromophore-containing pockets. Quantum chemistry, quantum mechanics/molecular mechanics, and molecular dynamics methods are effective tools in these simulations. We highlight both the success stories and the persisting challenges, discussing the ways of elevating theoretical approaches to the level of testable predictions.

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Nemukhin A. et al. Computational Challenges in Modeling of Representative Bioimaging Proteins: GFP-Like Proteins, Flavoproteins, and Phytochromes // Journal of Physical Chemistry B. 2019. Vol. 123. No. 29. pp. 6133-6149.
GOST all authors (up to 50) Copy
Nemukhin A., Grigorenko B., Khrenova M. G., Krylov A. I. Computational Challenges in Modeling of Representative Bioimaging Proteins: GFP-Like Proteins, Flavoproteins, and Phytochromes // Journal of Physical Chemistry B. 2019. Vol. 123. No. 29. pp. 6133-6149.
RIS |
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RIS Copy
TY - JOUR
DO - 10.1021/acs.jpcb.9b00591
UR - https://doi.org/10.1021%2Facs.jpcb.9b00591
TI - Computational Challenges in Modeling of Representative Bioimaging Proteins: GFP-Like Proteins, Flavoproteins, and Phytochromes
T2 - Journal of Physical Chemistry B
AU - Nemukhin, Alexander
AU - Khrenova, Maria G.
AU - Krylov, Anna I.
AU - Grigorenko, Bella
PY - 2019
DA - 2019/05/01 00:00:00
PB - American Chemical Society (ACS)
SP - 6133-6149
IS - 29
VL - 123
SN - 1520-6106
SN - 1520-5207
ER -
BibTex |
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BibTex Copy
@article{2019_Nemukhin
author = {Alexander Nemukhin and Maria G. Khrenova and Anna I. Krylov and Bella Grigorenko},
title = {Computational Challenges in Modeling of Representative Bioimaging Proteins: GFP-Like Proteins, Flavoproteins, and Phytochromes},
journal = {Journal of Physical Chemistry B},
year = {2019},
volume = {123},
publisher = {American Chemical Society (ACS)},
month = {may},
url = {https://doi.org/10.1021%2Facs.jpcb.9b00591},
number = {29},
pages = {6133--6149},
doi = {10.1021/acs.jpcb.9b00591}
}
MLA
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MLA Copy
Nemukhin, Alexander, et al. “Computational Challenges in Modeling of Representative Bioimaging Proteins: GFP-Like Proteins, Flavoproteins, and Phytochromes.” Journal of Physical Chemistry B, vol. 123, no. 29, May. 2019, pp. 6133-6149. https://doi.org/10.1021%2Facs.jpcb.9b00591.
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