Document Detail

Origin of the absorption maxima of the photoactive yellow protein resolved via ab initio multiconfigurational methods.
MedLine Citation:
PMID:  18507438     Owner:  NLM     Status:  MEDLINE    
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 Coto; Sergio Martí; Mónica Oliva; Massimo Olivucci; Manuela Merchán; Juan Andrés
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Publication Detail:
Type:  Letter; Research Support, Non-U.S. Gov't     Date:  2008-05-29
Journal Detail:
Title:  The journal of physical chemistry. B     Volume:  112     ISSN:  1520-6106     ISO Abbreviation:  J Phys Chem B     Publication Date:  2008 Jun 
Date Detail:
Created Date:  2008-06-12     Completed Date:  2008-08-18     Revised Date:  2008-11-21    
Medline Journal Info:
Nlm Unique ID:  101157530     Medline TA:  J Phys Chem B     Country:  United States    
Other Details:
Languages:  eng     Pagination:  7153-6     Citation Subset:  IM    
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MeSH Terms
Bacterial Proteins / chemistry*
Computer Simulation
Coumaric Acids / chemistry
Models, Molecular*
Molecular Conformation
Photoreceptors, Microbial / chemistry*
Quantum Theory
Static Electricity
Reg. No./Substance:
0/Bacterial Proteins; 0/Coumaric Acids; 0/Photoreceptors, Microbial; 0/photoactive yellow protein, Bacteria; 7400-08-0/4-coumaric acid

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