Origin of the absorption maxima of the photoactive yellow protein resolved via ab initio multiconfigurational methods
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http://dx.doi.org/10.1021/jp711396b |
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Títol
Origin of the absorption maxima of the photoactive yellow protein resolved via ab initio multiconfigurational methodsAutoria
Data de publicació
2008Editor
American Chemical SocietyISSN
1520-6106Cita bibliogràfica
The Journal of Physical Chemistry B, 112, 24, p. 7153–7156Tipus de document
info:eu-repo/semantics/articleVersió de l'editorial
http://pubs.acs.org/doi/abs/10.1021/jp711396bVersió
info:eu-repo/semantics/publishedVersionParaules clau / Matèries
Resum
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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