Modeling photophysical properties of the bacteriophytochrome-based fluorescent protein IFP1.4

Тип документаJournal Article
Дата публикации2021-02-14
Название журналаJournal of Chemical Physics
ИздательAmerican Institute of Physics
ISSN00219606, 10897690
  • Physical and Theoretical Chemistry
  • General Physics and Astronomy
Краткое описание
An enhanced interest in the phytochrome-based fluorescent proteins is explained by their ability to absorb and emit light in the far-red and infra-red regions particularly suitable for bioimaging. The fluorescent protein IFP1.4 was engineered from the chromophore-binding domain of a bacteriophytochrome in attempts to increase the fluorescence quantum yield. We report the results of simulations of structures in the ground S0 and excited S1 electronic states of IFP1.4 using the methods of quantum chemistry and quantum mechanics/molecular mechanics. We construct different protonation states of the biliverdin (BV) chromophore in the red-absorbing form of the protein by moving protons from the BV pyrrole rings to a suitable acceptor within the system and show that these structures are close in energy but differ by absorption bands. For the first time, we report structures of the minimum energy conical intersection points S1/S0 on the energy surfaces of BV in the protein environment and describe their connection to the local minima in the excited S1 state. These simulations allow us to characterize the deactivation routes in IFP1.4.
Пристатейные ссылки: 46
Цитируется в публикациях: 0
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1. Grigorenko B.L., Polyakov I.V., Nemukhin A.V. Modeling photophysical properties of the bacteriophytochrome-based fluorescent protein IFP1.4 // The Journal of Chemical Physics. 2021. Т. 154. № 6. С. 065101.


DO - 10.1063/5.0026475

UR -

TI - Modeling photophysical properties of the bacteriophytochrome-based fluorescent protein IFP1.4

T2 - The Journal of Chemical Physics

AU - Grigorenko, Bella L.

AU - Polyakov, Igor V.

AU - Nemukhin, Alexander V.

PY - 2021

DA - 2021/02/14

PB - AIP Publishing

SP - 065101

IS - 6

VL - 154

SN - 0021-9606

SN - 1089-7690

ER -

BibTex |


doi = {10.1063/5.0026475},

url = {},

year = 2021,

month = {feb},

publisher = {{AIP} Publishing},

volume = {154},

number = {6},

pages = {065101},

author = {Bella L. Grigorenko and Igor V. Polyakov and Alexander V. Nemukhin},

title = {Modeling photophysical properties of the bacteriophytochrome-based fluorescent protein {IFP}1.4}


Grigorenko, Bella L., Igor V. Polyakov, and Alexander V. Nemukhin. “Modeling Photophysical Properties of the Bacteriophytochrome-Based Fluorescent Protein IFP1.4.” The Journal of Chemical Physics 154.6 (2021): 065101. Crossref. Web.