title: Spectral tuning of photoactive yellow protein.
abstract: We report a theoretical study on the optical properties of a small, water-soluble photosensory receptor, photoactive yellow protein (PYP). A hierarchical ab initio molecular orbital calculation accurately evaluated the optical absorption maximum of the wild-type, as well as the lambda(max) values of 12 mutants. Electronic excitation of the chromophore directly affects the electronic state of nearby atoms in the protein environment. This effect is explicitly considered in the present study. Furthermore, the spectral tuning mechanism of PYP was investigated at the atomic level. The static disorder of a protein molecule is intimately related to the complex nature of its energy landscape. By using molecular dynamics simulation and quantum mechanical structure optimization, we obtained multiple minimum energy conformations of PYP. The statistical distribution of electronic excitation energies of these minima was compared with the hole-burning experiment (Masciangioli, T. [2000] Photochem. Photobiol. 72, 639), a direct observation of the distribution of excitation energies.
authors.affiliation: Graduate School of Science, Nagoya University, Nagoya, Japan. yamato@phys.nagoya-u.ac.jp
authors.forename: T
authors.initials: T
authors.lastname: Yamato
authors.forename: T
authors.initials: T
authors.lastname: Ishikura
authors.forename: T
authors.initials: T
authors.lastname: Kakitani
authors.forename: K
authors.initials: K
authors.lastname: Kawaguchi
authors.forename: H
authors.initials: H
authors.lastname: Watanabe
mesh_terms: D019943:Amino Acid Substitution; D001426:Bacterial Proteins / Q000737:chemistry* / Q000235:genetics / Q000528:radiation effects*; D020607:Halorhodospira halophila / Q000737:chemistry / Q000235:genetics / Q000528:radiation effects; D008958:Models, Molecular; D016297:Mutagenesis, Site-Directed; D010777:Photochemistry; D020283:Photoreceptors, Microbial / Q000737:chemistry* / Q000235:genetics / Q000528:radiation effects*; D011487:Protein Conformation; D013816:Thermodynamics
chemical_list: D001426:Bacterial Proteins; D020283:Photoreceptors, Microbial; C050162:photoactive yellow protein, Bacteria