Advanced

Color-Tuning Mechanism of Firefly Investigated by Multi-Configurational Perturbation Method.

Navizet, Isabelle; Liu, Ya-Jun LU ; Ferré, Nicolas; Xiao, Hong-Yan; Fang, Wei-Hai and Lindh, Roland LU (2010) In Journal of the American Chemical Society 132(2). p.706-712
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... (More)
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. (Less)
Please use this url to cite or link to this publication:
author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Journal of the American Chemical Society
volume
132
issue
2
pages
706 - 712
publisher
The American Chemical Society
external identifiers
  • wos:000275084600049
  • pmid:20014859
  • scopus:74949091138
ISSN
1520-5126
DOI
10.1021/ja908051h
language
English
LU publication?
yes
id
6654b5fd-cc32-44dc-b7ff-3583ba7429a9 (old id 1523567)
date added to LUP
2010-01-13 12:42:26
date last changed
2018-07-15 03:54:00
@article{6654b5fd-cc32-44dc-b7ff-3583ba7429a9,
  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.},
  author       = {Navizet, Isabelle and Liu, Ya-Jun and Ferré, Nicolas and Xiao, Hong-Yan and Fang, Wei-Hai and Lindh, Roland},
  issn         = {1520-5126},
  language     = {eng},
  number       = {2},
  pages        = {706--712},
  publisher    = {The American Chemical Society},
  series       = {Journal of the American Chemical Society},
  title        = {Color-Tuning Mechanism of Firefly Investigated by Multi-Configurational Perturbation Method.},
  url          = {http://dx.doi.org/10.1021/ja908051h},
  volume       = {132},
  year         = {2010},
}