Chemistry Faculty Publications
Document Type
Article
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.
Copyright Statement
Publisher PDF
Repository Citation
Coto, Pedro B.; Martí, Sergio; Oliva, Monica; Olivucci, Massimo; Merchan, Manuela; and Andre, Juan, "Origin Of The Absorption Maxima Of The Photoactive Yellow Protein Resolved Via Ab Initio Multiconfigurational Methods" (2008). Chemistry Faculty Publications. 121.
https://scholarworks.bgsu.edu/chem_pub/121
Publication Date
6-2008
Publication Title
Journal Of Physical Chemistry B
DOI
https://doi.org/10.1021/jp711396b
Start Page No.
7153
End Page No.
7156