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  Quantum Mechanics/Molecular Mechanics Study on the Photoreactions of Dark- and Light-Adapted States of a Blue-Light YtvA LOV Photoreceptor

Chang, X.-P., Gao, Y.-J., Fang, W.-H., Cui, G., & Thiel, W. (2017). Quantum Mechanics/Molecular Mechanics Study on the Photoreactions of Dark- and Light-Adapted States of a Blue-Light YtvA LOV Photoreceptor. Angewandte Chemie International Edition, 56(32), 9341-9345. doi:10.1002/anie.201703487.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-002D-B090-6 Version Permalink: http://hdl.handle.net/11858/00-001M-0000-002D-B091-4
Genre: Journal Article

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anie201703487-sup-0001-misc_information.pdf (Supplementary material), 3MB
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 Creators:
Chang, Xue-Ping1, Author
Gao, Yuan-Jun1, Author
Fang, Wei-Hai1, Author
Cui, Ganglong1, Author
Thiel, Walter2, Author              
Affiliations:
1College of Chemistry, Beijing Normal University, Xin-Jie-Kou Outer St. 19, 100875 Beijing (China), ou_persistent22              
2Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_1445590              

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Free keywords: ab inito calculations; chromophores; photobiology; photochemistry; proteins
 Abstract: The dark- and light-adapted states of YtvA LOV domains exhibit distinct excited-state behavior. We have employed high-level QM(MS-CASPT2)/MM calculations to study the photochemical reactions of the dark- and light-adapted states. The photoreaction from the dark-adapted state starts with an S1→T1 intersystem crossing followed by a triplet-state hydrogen transfer from the thiol to the flavin moiety that produces a diradical intermediate, and a subsequent internal conversion that triggers a barrierless C−S bond formation in the S0 state. The energy profiles for these transformations are different for the four conformers of the dark-adapted state considered. The photochemistry of the light-adapted state does not involve the triplet state: photoexcitation to the S1 state triggers C−S bond cleavage followed by recombination in the S0 state; both these processes are essentially barrierless and thus ultrafast. The present work offers new mechanistic insights into the photoresponse of flavin-containing blue-light photoreceptors.

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Language(s): eng - English
 Dates: 2017-05-302017-04-042017-06-202017-07-102017-08-01
 Publication Status: Published in print
 Pages: 5
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1002/anie.201703487
 Degree: -

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Title: Angewandte Chemie International Edition
  Other : Angew. Chem., Int. Ed.
  Other : Angew. Chem. Int. Ed.
  Other : Angewandte Chemie, International Edition
Source Genre: Journal
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Publ. Info: Weinheim : Wiley-VCH
Pages: - Volume / Issue: 56 (32) Sequence Number: - Start / End Page: 9341 - 9345 Identifier: ISSN: 1433-7851
CoNE: /journals/resource/1433-7851