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
Related Documents :
16671128 - Theoretical investigation of the decarbonylation of acetaldehyde by fe+ and cr+.
18361558 - High-accuracy extrapolated ab initio thermochemistry. iii. additional improvements and ...
17477398 - A systematic quantum chemical investigation of the c-h bond activation in methane by ga...
11667118 - [5]pericyclynes are not homoaromatic.
20558508 - Coupling metabolism and chemotaxis-dependent behaviours by energy taxis receptors.
10753818 - Unveiling ribosomal structures: the final phases.
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    
Export Citation:
APA/MLA Format     Download EndNote     Download BibTex
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

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine

Previous Document:  Identification and conformational study of stable radiation-induced defects in sucrose single crysta...
Next Document:  A concise synthesis of (+/-)-cacalol.