Color-Tuning Mechanism of Firefly Investigated by Multi-Configurational Perturbation Method.
(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:
https://lup.lub.lu.se/record/1523567
- author
- Navizet, Isabelle ; Liu, Ya-Jun LU ; Ferré, Nicolas ; Xiao, Hong-Yan ; Fang, Wei-Hai and Lindh, Roland LU
- organization
- publishing date
- 2010
- 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 (ACS)
- external identifiers
-
- wos:000275084600049
- pmid:20014859
- scopus:74949091138
- pmid:20014859
- ISSN
- 1520-5126
- DOI
- 10.1021/ja908051h
- language
- English
- LU publication?
- yes
- additional info
- The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)
- id
- 6654b5fd-cc32-44dc-b7ff-3583ba7429a9 (old id 1523567)
- date added to LUP
- 2016-04-01 14:10:11
- date last changed
- 2023-02-22 02:50:23
@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 (ACS)}},
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}},
doi = {{10.1021/ja908051h}},
volume = {{132}},
year = {{2010}},
}