Journal Article

PHPPUBDB-25942

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Structure-based simulation of linear optical spectra of the CP43 core antenna of photosystem II

Mueh, F. (Corresponding author) ; Madjet, M. E. -.CFEL*DESY* ; Renger, T. ; DESY

2011
Springer Science + Business Media B.V Dordrecht [u.a.]

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Please use a persistent id in citations: doi:10.1007/s11120-011-9675-8

Abstract: The linear optical spectra (absorbance, linear dichroism, circular dichroism, fluorescence) of the CP43 (PsbC) antenna of the photosystem II core complex (PSIIcc) pertaining to the S(0) → S(1) (Q(Y)) transitions of the chlorophyll (Chl) a pigments are simulated by applying a combined quantum chemical/electrostatic method to obtain excitonic couplings and local transition energies (site energies) on the basis of the 2.9 Å resolution crystal structure (Guskov et al., Nat Struct Mol Biol 16:334-342, 2009). The electrostatic calculations identify three Chls with low site energies (Chls 35, 37, and 45 in the nomenclature of Loll et al. (Nature 438:1040-1044, 2005). A refined simulation of experimental spectra of isolated CP43 suggests a modified set of site energies within 143 cm(-1) of the directly calculated values (root mean square deviation: 80 cm(-1)). In the refined set, energy sinks are at Chls 37, 43, and 45 in agreement with earlier fitting results (Raszewski and Renger, J Am Chem Soc 130:4431-4446, 2008). The present structure-based simulations reveal that a large part of the redshift of Chl 37 is due to a digalactosyldiacylglycerol lipid. This finding suggests a new role for lipids in PSIIcc, namely the tuning of optical spectra and the creation of an excitation energy funnel towards the reaction center. The analysis of electrostatic pigment-protein interactions is used to identify amino acid residues that are of potential interest for an experimental approach to an assignment of site energies and energy sinks by site-directed mutagenesis.

Note: (c) Springer Science+Business Media B.V. Post referee fulltext in progress. Code P.

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Contributing Institute(s):

1. CFEL-Theory (FS-CFEL-3)

Research Program(s):

1. 54x - Programm Forschung mit Photonen, Neutronen, Ionen - Topic unbekannt (POF2-54x) (POF2-54x)
2. Experiments at CFEL (POF2-544) (POF2-544)

Experiment(s):

1. Experiments at CFEL

Appears in the scientific report 2011

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Database coverage:
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