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Origin of the absorption maxima of the photoactive yellow protein resolved via ab initio multiconfigurational methods
dc.contributor.author | Coto, Pedro B. | |
dc.contributor.author | Martí Forés, Sergio | |
dc.contributor.author | Oliva, Mónica | |
dc.contributor.author | Olivucci, Massimo | |
dc.contributor.author | Merchán, Manuela | |
dc.contributor.author | Andres, Juan | |
dc.date.accessioned | 2013-10-14T07:09:30Z | |
dc.date.available | 2013-10-14T07:09:30Z | |
dc.date.issued | 2008 | |
dc.identifier.citation | The Journal of Physical Chemistry B, 112, 24, p. 7153–7156 | ca_CA |
dc.identifier.issn | 1520-6106 | |
dc.identifier.uri | http://hdl.handle.net/10234/74066 | |
dc.description.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 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. | ca_CA |
dc.format.extent | 4 p. | ca_CA |
dc.language.iso | eng | ca_CA |
dc.publisher | American Chemical Society | ca_CA |
dc.rights | Copyright © 2008 American Chemical Society | ca_CA |
dc.rights.uri | http://rightsstatements.org/vocab/InC/1.0/ | * |
dc.subject | Absorption | ca_CA |
dc.subject | Chromophores | ca_CA |
dc.subject | Molecular dynamics | ca_CA |
dc.subject | Quantum chemistry | ca_CA |
dc.title | Origin of the absorption maxima of the photoactive yellow protein resolved via ab initio multiconfigurational methods | ca_CA |
dc.type | info:eu-repo/semantics/article | ca_CA |
dc.identifier.doi | http://dx.doi.org/10.1021/jp711396b | |
dc.rights.accessRights | info:eu-repo/semantics/restrictedAccess | ca_CA |
dc.relation.publisherVersion | http://pubs.acs.org/doi/abs/10.1021/jp711396b | ca_CA |
dc.type.version | info:eu-repo/semantics/publishedVersion | ca_CA |
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