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

当前位置： X-MOL 学术 › ChemPhotoChem › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

pH‐Dependent Absorption Spectrum of Oxyluciferin Analogues in the Presence of Adenosine Monophosphate
ChemPhotoChem ( IF 3.0 ) Pub Date : 2019-10-30 , DOI: 10.1002/cptc.201900150
Nuno Manuel de Almeida Barbosa ₁ , Madjid Zemmouche ₂ , Pauline Gosset ₃ , Cristina García‐Iriepa _{2,

4} , Vincent Ledentu ₁ , Isabelle Navizet ₂ , Pascal Didier ₃ , Nicolas Ferré ₁

Affiliation

The photophysical properties of oxyluciferin, the light emitter responsible for firefly bioluminescence, are pH‐dependent. One of the potential proton acceptor/donor is adenosine monophosphate (AMP). We have studied three oxyluciferin 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.

中文翻译：

磷酸一磷酸腺苷存在下的氧化荧光素类似物的pH依赖性吸收光谱

萤火虫素（负责萤火虫生物发光的发光体）的光物理特性取决于pH。潜在的质子受体/供体之一是单磷酸腺苷（AMP）。我们使用实验稳态吸收光谱法或最近开发的使用恒定pH分子动力学然后混合QM / MM的计算方案，研究了在pH = 5到11范围内的水中有或没有AMP的三种氧荧光素合成类似物。计算（CpHMD-then-QM / MM）。后者的特点是使用耦合至数千种混合QM / MM垂直激发能的分子动力学模拟对所有质子化微态进行系统研究。我们的结果表明，无论pH值如何，AMP都不会显着改变类似物的可见光吸收率。

更新日期：2019-10-30

点击分享查看原文

点击收藏

公开下载

阅读更多本刊最新论文