Journal of Physical Chemistry Letters, volume 12, issue 35, pages 8664-8671

Insights into the Early-Time Excited-State Dynamics of Structurally Inhomogeneous Rhodopsin KR2.

Kusochek Pavel A ¹

Scherbinin Andrei V ¹

Bochenkova Anastasia V. ¹

Hide authors affiliations Show authors affiliations: 1 affiliation

Department of Chemistry, Lomonosov Moscow State University, 119991 Moscow, Russia |

Publication type: Journal Article

Publication date: 2021-09-02

American Chemical Society (ACS)

Journal: Journal of Physical Chemistry Letters

Quartile SCImago

Quartile WOS

Impact factor: 5.7

ISSN: 19487185

DOI: 10.1021/acs.jpclett.1c02312

Copy DOI

Physical and Theoretical Chemistry

General Materials Science

Abstract

The light-driven sodium-pump rhodopsin KR2 exhibits ultrafast photoisomerization dynamics of its all-trans protonated Schiff-base retinal (PSBR). However, the excited-state decay of KR2 also shows slow picosecond time constants, which are attributed to nonreactive states. The mechanism that produces long-lived states is unclear. Here, by using molecular dynamics simulations and large-scale XMCQDPT2-based QM/MM modeling, we explore the origin of reactive and nonreactive states in KR2. By calculating the S0-S1 vibronic band shapes, we gain insight into the early-time excited-state dynamics of PSBR and show that the protein environment can significantly alter vibrational modes that are active upon photoexcitation, thus facilitating photoisomerization from all-trans to 13-cis PSBR. Importantly, we reveal structural heterogeneity of the retinal-binding pocket of KR2, characterized by three distinct conformations, and conclude that the formation of a strong hydrogen bond between the retinal Schiff base and its counterion is essential for the ultrafast reaction dynamics.

By date By citations

Citations by journals

	1
Journal of the American Chemical Society	Journal of the American Chemical Society, 1, 10% Journal of the American Chemical Society 1 publication, 10%
Moscow University Chemistry Bulletin	Moscow University Chemistry Bulletin, 1, 10% Moscow University Chemistry Bulletin 1 publication, 10%
Journal of Physical Chemistry B	Journal of Physical Chemistry B, 1, 10% Journal of Physical Chemistry B 1 publication, 10%
Journal of Chemical Theory and Computation	Journal of Chemical Theory and Computation, 1, 10% Journal of Chemical Theory and Computation 1 publication, 10%
Journal of Physical Chemistry Letters	Journal of Physical Chemistry Letters, 1, 10% Journal of Physical Chemistry Letters 1 publication, 10%
International Journal of Molecular Sciences	International Journal of Molecular Sciences, 1, 10% International Journal of Molecular Sciences 1 publication, 10%
Biochemistry (Moscow)	Biochemistry (Moscow), 1, 10% Biochemistry (Moscow) 1 publication, 10%
Molecules	Molecules, 1, 10% Molecules 1 publication, 10%
Journal of Chemical Information and Modeling	Journal of Chemical Information and Modeling, 1, 10% Journal of Chemical Information and Modeling 1 publication, 10%
	1

Citations by publishers

	1 2 3 4 5
American Chemical Society (ACS)	American Chemical Society (ACS), 5, 50% American Chemical Society (ACS) 5 publications, 50%
Pleiades Publishing	Pleiades Publishing, 2, 20% Pleiades Publishing 2 publications, 20%
Multidisciplinary Digital Publishing Institute (MDPI)	Multidisciplinary Digital Publishing Institute (MDPI), 2, 20% Multidisciplinary Digital Publishing Institute (MDPI) 2 publications, 20%
	1 2 3 4 5

We do not take into account publications that without a DOI.
Statistics recalculated only for publications connected to researchers, organizations and labs registered on the platform.
Statistics recalculated weekly.

{"yearsCitations":{"type":"bar","data":{"show":true,"labels":[2021,2022,2023,2024],"ids":[0,0,0,0],"codes":[0,0,0,0],"imageUrls":["","","",""],"datasets":[{"label":"Citations number","data":[2,0,6,2],"backgroundColor":["#3B82F6","#3B82F6","#3B82F6","#3B82F6"],"percentage":["20",0,"60","20"],"barThickness":null}]},"options":{"indexAxis":"x","maintainAspectRatio":true,"scales":{"y":{"ticks":{"precision":0,"autoSkip":false,"font":{"family":"Montserrat"},"color":"#000000"}},"x":{"ticks":{"stepSize":1,"precision":0,"font":{"family":"Montserrat"},"color":"#000000"}}},"plugins":{"legend":{"position":"top","labels":{"font":{"family":"Montserrat"},"color":"#000000"}},"title":{"display":true,"text":"Citations per year","font":{"size":24,"family":"Montserrat","weight":600},"color":"#000000"}}}},"journals":{"type":"bar","data":{"show":true,"labels":["Journal of the American Chemical Society","Moscow University Chemistry Bulletin","Journal of Physical Chemistry B","Journal of Chemical Theory and Computation","Journal of Physical Chemistry Letters","International Journal of Molecular Sciences","Biochemistry (Moscow)","Molecules","Journal of Chemical Information and Modeling"],"ids":[4813,10010,14990,58,21963,14627,2119,1770,13608],"codes":[0,0,0,0,0,0,0,0,0],"imageUrls":["\/storage\/images\/resized\/iLiQsFqFaSEx6chlGQ5fbAwF6VYU3WWa08hkss0g_medium.webp","\/storage\/images\/resized\/oZgeErrVFhuDksyqFURLvYS1wtVSBWczh001igGo_medium.webp","\/storage\/images\/resized\/iLiQsFqFaSEx6chlGQ5fbAwF6VYU3WWa08hkss0g_medium.webp","\/storage\/images\/resized\/iLiQsFqFaSEx6chlGQ5fbAwF6VYU3WWa08hkss0g_medium.webp","\/storage\/images\/resized\/iLiQsFqFaSEx6chlGQ5fbAwF6VYU3WWa08hkss0g_medium.webp","\/storage\/images\/resized\/MjH1ITP7lMYGxeqUZfkt2BnVLgjkk413jwBV97XX_medium.webp","\/storage\/images\/resized\/oZgeErrVFhuDksyqFURLvYS1wtVSBWczh001igGo_medium.webp","\/storage\/images\/resized\/MjH1ITP7lMYGxeqUZfkt2BnVLgjkk413jwBV97XX_medium.webp","\/storage\/images\/resized\/iLiQsFqFaSEx6chlGQ5fbAwF6VYU3WWa08hkss0g_medium.webp"],"datasets":[{"label":"","data":[1,1,1,1,1,1,1,1,1],"backgroundColor":["#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6"],"percentage":[10,10,10,10,10,10,10,10,10],"barThickness":13}]},"options":{"indexAxis":"y","maintainAspectRatio":false,"scales":{"y":{"ticks":{"precision":0,"autoSkip":false,"font":{"family":"Montserrat"},"color":"#000000"}},"x":{"ticks":{"stepSize":null,"precision":0,"font":{"family":"Montserrat"},"color":"#000000"}}},"plugins":{"legend":{"position":"top","labels":{"font":{"family":"Montserrat"},"color":"#000000"}},"title":{"display":true,"text":"Journals","font":{"size":24,"family":"Montserrat","weight":600},"color":"#000000"}}}},"publishers":{"type":"bar","data":{"show":true,"labels":["American Chemical Society (ACS)","Pleiades Publishing","Multidisciplinary Digital Publishing Institute (MDPI)"],"ids":[40,101,202],"codes":[0,0,0],"imageUrls":["\/storage\/images\/resized\/iLiQsFqFaSEx6chlGQ5fbAwF6VYU3WWa08hkss0g_medium.webp","\/storage\/images\/resized\/oZgeErrVFhuDksyqFURLvYS1wtVSBWczh001igGo_medium.webp","\/storage\/images\/resized\/MjH1ITP7lMYGxeqUZfkt2BnVLgjkk413jwBV97XX_medium.webp"],"datasets":[{"label":"","data":[5,2,2],"backgroundColor":["#3B82F6","#3B82F6","#3B82F6"],"percentage":[50,20,20],"barThickness":13}]},"options":{"indexAxis":"y","maintainAspectRatio":false,"scales":{"y":{"ticks":{"precision":0,"autoSkip":false,"font":{"family":"Montserrat"},"color":"#000000"}},"x":{"ticks":{"stepSize":null,"precision":0,"font":{"family":"Montserrat"},"color":"#000000"}}},"plugins":{"legend":{"position":"top","labels":{"font":{"family":"Montserrat"},"color":"#000000"}},"title":{"display":true,"text":"Publishers","font":{"size":24,"family":"Montserrat","weight":600},"color":"#000000"}}}}}

Metrics

Cite this

GOST |

Cite this

GOST Copy

Kusochek P. A., Scherbinin A. V., Bochenkova A. V. Insights into the Early-Time Excited-State Dynamics of Structurally Inhomogeneous Rhodopsin KR2. // Journal of Physical Chemistry Letters. 2021. Vol. 12. No. 35. pp. 8664-8671.

GOST all authors (up to 50) Copy

RIS |

Cite this

RIS Copy

TY - JOUR

DO - 10.1021/acs.jpclett.1c02312

UR - https://doi.org/10.1021%2Facs.jpclett.1c02312

TI - Insights into the Early-Time Excited-State Dynamics of Structurally Inhomogeneous Rhodopsin KR2.

T2 - Journal of Physical Chemistry Letters

AU - Kusochek, Pavel A

AU - Bochenkova, Anastasia V.

AU - Scherbinin, Andrei V

PY - 2021

DA - 2021/09/02 00:00:00

PB - American Chemical Society (ACS)

SP - 8664-8671

IS - 35

VL - 12

SN - 1948-7185

ER -

BibTex |

Cite this

BibTex Copy

@article{2021_Kusochek,

author = {Pavel A Kusochek and Anastasia V. Bochenkova and Andrei V Scherbinin},

title = {Insights into the Early-Time Excited-State Dynamics of Structurally Inhomogeneous Rhodopsin KR2.},

journal = {Journal of Physical Chemistry Letters},

year = {2021},

volume = {12},

publisher = {American Chemical Society (ACS)},

month = {sep},

url = {https://doi.org/10.1021%2Facs.jpclett.1c02312},

number = {35},

pages = {8664--8671},

doi = {10.1021/acs.jpclett.1c02312}

}

MLA

Cite this

MLA Copy

Kusochek, Pavel A., et al. “Insights into the Early-Time Excited-State Dynamics of Structurally Inhomogeneous Rhodopsin KR2..” Journal of Physical Chemistry Letters, vol. 12, no. 35, Sep. 2021, pp. 8664-8671. https://doi.org/10.1021%2Facs.jpclett.1c02312.

Found error?

Publisher

American Chemical Society (ACS)

Journal

Journal of Physical Chemistry Letters

Quartile SCImago

Quartile WOS

Impact factor

5.7

ISSN

19487185 (Electronic)

Labs

Laboratory of Quantum Photodynamics

Profiles

Bochenkova, Anastasia V