Color-tuning mechanism of firefly investigated by multi-configurational perturbation method. - Archive ouverte HAL
Article Dans Une Revue Journal of the American Chemical Society Année : 2010

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

Résumé

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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Dates et versions

hal-00749370 , version 1 (07-11-2012)

Identifiants

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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, 2010, 132 (2), pp.706-12. ⟨10.1021/ja908051h⟩. ⟨hal-00749370⟩
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