title: Fragment molecular orbital calculations on red fluorescent proteins (DsRed and mFruits).
abstract: We have performed a series of fragment molecular orbital (FMO) calculations for a family of red fluorescent proteins, DsRed and mFruits. The electronic transition energies were evaluated by the method of configuration interaction singles with perturbative doubles [CIS(D)] including higher-order corrections. The calculated values were in good agreement with the corresponding experimental peak values of spectra. Additionally, the chromophore environment was systematically analyzed in terms of the interaction energies between the pigment moiety and neighboring residues. It was theoretically revealed that the electrostatic interactions play a dominant role in the DsRed chromophore, whereas the color tunings in mFruits are controlled in a more delicate fashion.
authors.affiliation: Department of Chemistry and Research Center for Smart Molecules, Rikkyo University, Toshima-ku, Tokyo 171-8501, Japan.
authors.forename: Naoki
authors.initials: N
authors.lastname: Taguchi
authors.forename: Yuji
authors.initials: Y
authors.lastname: Mochizuki
authors.forename: Tatsuya
authors.initials: T
authors.lastname: Nakano
authors.forename: Shinji
authors.initials: S
authors.lastname: Amari
authors.forename: Kaori
authors.initials: K
authors.lastname: Fukuzawa
authors.forename: Takeshi
authors.initials: T
authors.lastname: Ishikawa
authors.forename: Minoru
authors.initials: M
authors.lastname: Sakurai
authors.forename: Shigenori
authors.initials: S
authors.lastname: Tanaka
mesh_terms: D000818:Animals; D037421:Anthozoa / Q000737:chemistry; D003116:Color; D008164:Luminescent Proteins / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D011392:Proline / Q000737:chemistry; D011789:Quantum Theory; D000097573:Red Fluorescent Protein
chemical_list: D008164:Luminescent Proteins; D011392:Proline; D000097573:Red Fluorescent Protein; C413663:fluorescent protein 583