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Short hydrogen bonds enhance non-aromatic protein-related fluorescence
bioRxiv - Biophysics Pub Date : 2021-02-25 , DOI: 10.1101/2020.01.22.915306
Amberley D. Stephens , Muhammad Nawaz Qaisrani , Michael T. Ruggiero , Saul T.E. Jones , Emiliano Poli , Andrew D. Bond , Philippa J. Woodhams , Elyse M. Kleist , Luca Grisanti , Ralph Gebauer , J. Axel Zeitler , Dan Credgington , Ali Hassanali , Gabriele S. Kaminski Schierle

Here we show experimentally and computationally that the single amino acid L-glutamine, by undergoing a chemical transformation leading to the formation of a short hydrogen bond, displays optical properties that are significantly enhanced compared to L-glutamine itself. We highlight the importance of the direct local environment on the extent of the Stokes shift observed in fluorescent non-aromatic protein-like structures. Ab initio molecular dynamics simulations reveal that these short hydrogen bonds are characterised by proton transfer events. State-of-the-art excited state simulations demonstrate that systems with short hydrogen bonds lend themselves to lower non-radiative transition probabilities due to the inhibition of vibrational modes involving the ring and carbonyl groups. We further show that short hydrogen bonds significantly decrease the chance of a conical intersection in the excited state. We thus conclude that specific hydrogen bonding networks significantly enhance non-aromatic protein-related fluorescence.

中文翻译:

短氢键增强非芳香族蛋白相关的荧光

在这里,我们通过实验和计算表明,单个氨基酸L-谷氨酰胺经过化学转化导致形成短的氢键,显示出与L-谷氨酰胺本身相比显着增强的光学性能。我们在荧光非芳香蛋白样结构中观察到的斯托克斯位移的程度突出了直接局部环境的重要性。从头算分子动力学模拟表明,这些短氢键的特征在于质子转移事件。最新的激发态模拟表明,具有短氢键的系统由于抑制了涉及环和羰基的振动模式而使其自身具有较低的非辐射跃迁几率。我们进一步表明,短的氢键显着降低了处于激发态的圆锥形相交的机会。因此,我们得出结论,特定的氢键网络显着增强了非芳香族蛋白质相关的荧光。
更新日期:2021-02-26
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