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Photoinduced isomerization of the photoactive yellow protein (PYP) chromophore: interplay of two torsions, a HOOP mode and hydrogen Bonding

We report on a detailed theoretical analysis, based on extensive ab initio calculations at the CC2 level, of the S1 potential energy surface (PES) of the photoactive yellow protein (PYP) chromophore. The chromophore’s photoisomerization pathway is shown to be fairly complex, involving an intimate co...

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Main Authors: Gromov, Evgeniy (Author) , Burghardt, Irene (Author) , Köppel, Horst (Author) , Cederbaum, Lorenz S. (Author)
Format: Article (Journal)
Language:English
Published: July 11, 2011
In: The journal of physical chemistry. A, Molecules, clusters, and aerosols
Year: 2011, Volume: 115, Issue: 33, Pages: 9237-9248
ISSN:1520-5215
DOI:10.1021/jp2011843
Online Access:Verlag, lizenzpflichtig, Volltext: https://doi.org/10.1021/jp2011843
Verlag, lizenzpflichtig, Volltext: https://pubs.acs.org/doi/10.1021/jp2011843#
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Author Notes:Evgeniy V. Gromov, Irene Burghardt, Horst Köppel, and Lorenz S. Cederbaum

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