Origin of the absorption maxima of the photoactive yellow protein resolved via ab initio multiconfigurational methods.
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.
Pedro B
PB
Coto
Sergio
S
Martí
Mónica
M
Oliva
Massimo
M
Olivucci
Manuela
M
Merchán
Juan
J
Andrés
D001426:Bacterial Proteins / Q000737:chemistry*; D003198:Computer Simulation; D003373:Coumaric Acids / Q000737:chemistry; D007536:Isomerism; D008958:Models, Molecular; D008968:Molecular Conformation; D010777:Photochemistry; D020283:Photoreceptors, Microbial / Q000737:chemistry*; D011422:Propionates; D011789:Quantum Theory; D013053:Spectrophotometry; D055672:Static Electricity
D001426:Bacterial Proteins; D003373:Coumaric Acids; D020283:Photoreceptors, Microbial; D011422:Propionates; C050162:photoactive yellow protein, Bacteria; C495469:p-coumaric acid