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Color-tuning mechanism of firefly investigated by multi-configurational perturbation method.

Isabelle Navizet 1 Y.-J. Liu 2 N. Ferré 3 H.-Y. Xiao 4 W.-H. Fang 2 R. Lindh 5
1 MSME - Laboratoire de Modélisation et Simulation Multi Echelle
2 college of chemistry
3 LCP - Laboratoire Chimie Provence
4 Key Laboratory of Photochemical Conversion and Optoelectronic Materials
5 Departement of Theoretical Chemistry
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.
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Journal articles
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https://hal-upec-upem.archives-ouvertes.fr/hal-00749370
Contributor : Isabelle Navizet <>
Submitted on : Wednesday, November 7, 2012 - 1:43:17 PM
Last modification on : Saturday, October 3, 2020 - 3:19:04 AM

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CNRS | UNIV-MLV | MSME_CT | MSME | CV_MSME | UPEC | UPEC-UPEM | UNIV-AMU

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Isabelle Navizet, Y.-J. Liu, N. Ferré, H.-Y. Xiao, W.-H. Fang, et al.. Color-tuning mechanism of firefly investigated by multi-configurational perturbation method.. Journal of the American Chemical Society, American Chemical Society, 2010, 132 (2), pp.706-12. ⟨10.1021/ja908051h⟩. ⟨hal-00749370⟩

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