Skip to Main content Skip to Navigation
Journal articles

pH‐Dependent Absorption Spectrum of Oxyluciferin Analogues in the Presence of Adenosine Monophosphate

Abstract : The photophysical properties of oxyluciferin, the light emitter responsible for firefly bioluminescence, are pH-dependent. One of the potential proton accep-tor/donor is adenosine monophosphate (AMP). We have studied three oxylu-ciferin synthetic analogues with or without AMP, in water, in the pH=5 to 11 range, using both experimental steady-state absorption spectroscopy or the recently developed computational protocol that uses constant pH molecular dynamics and then hybrid QM/MM calculations (CpHMD-then-QM/MM). The latter features a systematic investigation of all the protonation microstates using molecular dynamics simulations coupled to thousands hybrid QM/MM vertical excitation energies. Our results demonstrate that AMP does not significantly modify the visible light absorption of the analogues, whatever the pH value. We also show that CpHMD-then-QM/MM is capable to qualitatively reproduce the pH-dependent absorption spectrum of the analogues, despite the employed low QM level of theory.
Complete list of metadatas

Cited literature [39 references]  Display  Hide  Download
Contributor : Nicolas Ferré <>
Submitted on : Friday, December 13, 2019 - 1:52:35 PM
Last modification on : Thursday, March 19, 2020 - 11:52:05 AM


 Restricted access
To satisfy the distribution rights of the publisher, the document is embargoed until : 2020-06-13

Please log in to resquest access to the document



Nuno Manuel de Almeida Barbosa, Madjid Zemmouche, Pauline Gosset, Cristina García‐iriepa, Vincent Ledentu, et al.. pH‐Dependent Absorption Spectrum of Oxyluciferin Analogues in the Presence of Adenosine Monophosphate. ChemPhotoChem, ChemPubSoc Europe, 2019, ⟨10.1002/cptc.201900150⟩. ⟨hal-02409332⟩



Record views