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  Four resonance structures elucidate double-bond isomerisation of a biological chromophore

Gromov, E. V., & Domratcheva, T. (2020). Four resonance structures elucidate double-bond isomerisation of a biological chromophore. Physical Chemistry Chemical Physics, 22(16), 8535-8544. doi:10.1039/D0CP00814A.

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 Creators:
Gromov, Evgeniy V.1, Author              
Domratcheva, Tatiana1, Author              
Affiliations:
1Department of Biomolecular Mechanisms, Max Planck Institute for Medical Research, Max Planck Society, ou_1497700              

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Free keywords: PYP chromophore; XMCQDPT 2 calculations; hydrogen bond interactions; conical intersection
 Abstract: Photoinduced double-bond isomerisation of the chromophore of photoactive yellow protein (PYP) is highly sensitive to chromophore-protein interactions. On the basis of high-level ab initio calculations, using the XMCQDPT2 method, we scrutinise the effect of the chromophore-protein hydrogen bonds on the photophysical and photochemical properties of the chromophore. We identify four resonance structures – two closed-shell and two biradicaloid – that elucidate the electronic structure of the ground and first excited states involved in the isomerisation process. Changing the relative energies of the resonance structures by hydrogen-bonding interactions tunes all photochemical properties of the chromophore in an interdependent manner. Our study sheds new light on the role of the chromophore electronic structure in tuning in photosensors and fluorescent proteins.

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Language(s): eng - English
 Dates: 2020-02-132020-04-082020-04-092020-04-28
 Publication Status: Published in print
 Pages: 10
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1039/D0CP00814A
 Degree: -

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Title: Physical Chemistry Chemical Physics
  Abbreviation : Phys. Chem. Chem. Phys.
Source Genre: Journal
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Publ. Info: Cambridge, England : Royal Society of Chemistry
Pages: - Volume / Issue: 22 (16) Sequence Number: - Start / End Page: 8535 - 8544 Identifier: ISSN: 1463-9076
CoNE: https://pure.mpg.de/cone/journals/resource/954925272413_1