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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 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
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
ISSN
1463-9084
DOI
10.1039/c0cp01075h
language
English
LU publication?
yes
id
0c4aac4d-ce91-40ff-b202-8e8fd62132eb (old id 1882404)
date added to LUP
2011-04-06 14:12:39
date last changed
2017-08-20 03:55:31
@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          = {http://dx.doi.org/10.1039/c0cp01075h},
  volume       = {13},
  year         = {2011},
}