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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. ChemRxiv, 11861580, pp. 1-30. doi:10.26434/chemrxiv.11861580.v1.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0005-C025-8 Version Permalink: http://hdl.handle.net/21.11116/0000-0006-09E5-E
Genre: Journal Article

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ChemRxiv_epub_20200217_Domratcheva.pdf (Any fulltext), 812KB
 
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ChemRxiv_epub_20200217_Domratcheva_Suppl.pdf (Supplementary material), 9MB
 
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 Creators:
Gromov, Evgeniy V.1, Author              
Domratcheva, Tatiana1, Author              
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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: 2020-02-172020-02-19
 Publication Status: Published online
 Pages: 30
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 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.26434/chemrxiv.11861580.v1
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Title: ChemRxiv
Source Genre: Collected Edition
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Pages: - Volume / Issue: - Sequence Number: 11861580 Start / End Page: 1 - 30 Identifier: -