title: Color-tuning mechanism of firefly investigated by multi-configurational perturbation method.
abstract: This is the first report on a multiconfigurational reference second-order perturbation theory-molecular mechanics study of the color modulation of the observed bioluminescence of the oxyluciferin-luciferase complex of the Japanese genji-botaru firefly using structures according to recent X-ray data. Our theoretical results do not support the experimentally deduced conclusion that the color modulation of the emitted light primarily depends on the size of the compact luciferase protein cavity embedding the excited oxyluciferin molecule. Rather, we find, in agreement with recent experimental observations, that the wavelength of the emitted light depends on the polarity of the microenvironment at the phenol/phenolate terminal of the benzothiazole fragment in oxyluciferin.
authors.affiliation: College of Chemistry, Beijing Normal University, Beijing 100875, China.
authors.forename: Isabelle
authors.initials: I
authors.lastname: Navizet
authors.forename: Ya-Jun
authors.initials: YJ
authors.lastname: Liu
authors.forename: Nicolas
authors.initials: N
authors.lastname: Ferré
authors.forename: Hong-Yan
authors.initials: HY
authors.lastname: Xiao
authors.forename: Wei-Hai
authors.initials: WH
authors.lastname: Fang
authors.forename: Roland
authors.initials: R
authors.lastname: Lindh
mesh_terms: D000818:Animals; D003198:Computer Simulation; D048888:Fireflies; D007211:Indoles / Q000737:chemistry*; D007564:Japan; D008027:Light; D008156:Luciferases / Q000737:chemistry* / Q000378:metabolism; D049449:Luminescence; D008958:Models, Molecular; D015394:Molecular Structure; D011719:Pyrazines / Q000737:chemistry*; D011789:Quantum Theory
chemical_list: D007211:Indoles; D011719:Pyrazines; C014730:oxyluciferin; D008156:Luciferases