Origin of the absorption maxima of the photoactive yellow protein resolved via ab initio multiconfigurational methods
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Show full item recordcomunitat-uji-handle:10234/9
comunitat-uji-handle2:10234/7013
comunitat-uji-handle3:10234/8638
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http://dx.doi.org/10.1021/jp711396b |
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Title
Origin of the absorption maxima of the photoactive yellow protein resolved via ab initio multiconfigurational methodsAuthor (s)
Date
2008Publisher
American Chemical SocietyISSN
1520-6106Bibliographic citation
The Journal of Physical Chemistry B, 112, 24, p. 7153–7156Type
info:eu-repo/semantics/articlePublisher version
http://pubs.acs.org/doi/abs/10.1021/jp711396bVersion
info:eu-repo/semantics/publishedVersionSubject
Abstract
We discuss the role of the protein in controlling the absorption spectra of photoactive yellow protein (PYP), the archetype xanthopsin photoreceptor, using quantum mechanics/molecular mechanics (QM/MM) methods based ... [+]
We discuss the role of the protein in controlling the absorption spectra of photoactive yellow protein (PYP), the archetype xanthopsin photoreceptor, using quantum mechanics/molecular mechanics (QM/MM) methods based on ab initio multireference perturbation theory, combined with molecular dynamics (MD) simulations. It is shown that in order to get results in agreement with the experimental data, it is necessary to use a model that allows for a proper relaxation of the whole system and treats the states involved in the electronic spectrum in a balanced way, avoiding biased results due to the effect of nonrepresentative electrostatic interactions on the chromophore. [-]
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Copyright © 2008 American Chemical Society
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- QFA_Articles [826]