title: Calculation of pigment transition energies in the FMO protein: from simplicity to complexity and back.
abstract: The Fenna-Matthews-Olson (FMO) protein of green sulfur bacteria represents an important model protein for the study of elementary pigment-protein couplings. We have previously used a simple approach [Adolphs and Renger (2006) Biophys J 91:2778-2797] to study the shift in local transition energies (site energies) of the FMO protein of Prosthecochloris aestuarii by charged amino acid residues, assuming a standard protonation pattern of the titratable groups. Recently, we have found strong evidence that besides the charged amino acids also the neutral charge density of the protein is important, by applying a combined quantum chemical/electrostatic approach [Müh et al. (2007) Proc Natl Acad Sci USA, in press]. Here, we extract the essential parts from this sophisticated method to obtain a relatively simple method again. It is shown that the main contribution to the site energy shifts is due to charge density coupling (CDC) between the pigments and their pigment, protein and water surroundings and that polarization effects for qualitative considerations can be approximated by screening the Coulomb coupling by an effective dielectric constant.
authors.affiliation: Institut für Chemie und Biochemie, Freie Universität Berlin, Takustrasse 6, Berlin, 14195, Germany.
authors.forename: Julia
authors.initials: J
authors.lastname: Adolphs
authors.forename: Frank
authors.initials: F
authors.lastname: Müh
authors.forename: Mohamed El-Amine
authors.initials: Mel-A
authors.lastname: Madjet
authors.forename: Thomas
authors.initials: T
authors.lastname: Renger
mesh_terms: D001426:Bacterial Proteins / Q000378:metabolism*; D019414:Chlorobi / Q000378:metabolism*; D005583:Fourier Analysis; D045342:Light-Harvesting Protein Complexes / Q000378:metabolism*; D008954:Models, Biological; D010860:Pigments, Biological / Q000378:metabolism*; D013057:Spectrum Analysis / Q000379:methods
chemical_list: D001426:Bacterial Proteins; C086320:FMO bacteriochlorophyll protein, Bacteria; D045342:Light-Harvesting Protein Complexes; D010860:Pigments, Biological