Unraveling the similarity of the photoabsorption of deprotonated p-coumaric acid in the gas phase and within the photoactive yellow protein
(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.
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/1882404
- author
- Rocha-Rinza, Tomas ; Sneskov, Kristian ; Christiansen, Ove ; Ryde, Ulf LU and Kongsted, Jacob
- organization
- publishing date
- 2011
- 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}}, }