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

Rocha-Rinza, Tomas ; Sneskov, Kristian ; Christiansen, Ove ; Ryde, Ulf LU orcid and Kongsted, Jacob (2011) In Physical Chemistry Chemical Physics 13(4). p.1585-1589
Abstract
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.
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author
; ; ; and
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Physical Chemistry Chemical Physics
volume
13
issue
4
pages
1585 - 1589
publisher
Royal Society of Chemistry
external identifiers
  • wos:000286056400039
  • scopus:78651269054
  • pmid:21132197
ISSN
1463-9084
DOI
10.1039/c0cp01075h
language
English
LU publication?
yes
additional info
The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)
id
0c4aac4d-ce91-40ff-b202-8e8fd62132eb (old id 1882404)
date added to LUP
2016-04-01 13:20:34
date last changed
2023-04-06 04:40:30
@article{0c4aac4d-ce91-40ff-b202-8e8fd62132eb,
  abstract     = {{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.}},
  author       = {{Rocha-Rinza, Tomas and Sneskov, Kristian and Christiansen, Ove and Ryde, Ulf and Kongsted, Jacob}},
  issn         = {{1463-9084}},
  language     = {{eng}},
  number       = {{4}},
  pages        = {{1585--1589}},
  publisher    = {{Royal Society of Chemistry}},
  series       = {{Physical Chemistry Chemical Physics}},
  title        = {{Unraveling the similarity of the photoabsorption of deprotonated p-coumaric acid in the gas phase and within the photoactive yellow protein}},
  url          = {{https://lup.lub.lu.se/search/files/3312466/2300282.pdf}},
  doi          = {{10.1039/c0cp01075h}},
  volume       = {{13}},
  year         = {{2011}},
}