Unraveling the similarity of the photoabsorption of deprotonated p-coumaric acid in the gas phase and within the photoactive yellow protein

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  • Tomás Rocha Rinza, Denmark
  • Kristian Sneskov, Denmark
  • Ove Christiansen
  • Ulf Ryde, Lund Universitet, Sweden
  • Jacob Kongsted, Syddansk Universitet, Denmark
  • Department of Chemistry
  • iNano-School
Using advanced QM/MM methods, the surprisingly negligible shift of the lowest-lying bright electronic excitation of the deprotonated p-coumaric acid (pCA−) within the photoactive yellow protein (PYP) is shown to stem from a subtle balance between hypsochromic and bathochromic effects. More specifically, it is found that the change in the excitation energy as a consequence of the disruption of the planarity of pCA− inside PYP is nearly canceled out by the shift induced by the intermolecular interactions of the chromophore and the protein as a whole. These results provide important insights about the primary absorption and the tuning of the chromophore by the protein environment in PYP.
Original languageEnglish
JournalPhysical Chemistry Chemical Physics
Pages (from-to)1585-1589
Number of pages5
Publication statusPublished - 2011

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