Quantum chemical study of the operating mechanism of the light protection protein dodecin

光保护蛋白dodecin作用机制的量子化学研究

• 批准号: 319193282
• 负责人: Professor Dr. Andreas Dreuw
• 金额: --
• 依托单位: Chair of Theoretical and Computational Chemistry
• 依托单位国家: 德国
• 项目类别: Research Grants
• 财政年份: 2016
• 资助国家: 德国
• 起止时间: 2015-12-31 至 2019-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/319193282?language=en
• 关键词: Quantum; chemical; study; operating; mechanism

Dodecin is a structurally well characterized protein that binds flavin dimers sandwiched between two tryptophane amino acids. Its function is their storage and protection against photo-damage. Recent experimental findings have demonstrated that the operating mechanism involves electron as well as proton transfer processes, which help to quench excited flavins and thereby to convert the excitation energy into harmless heat. Although first hints on the components of the mechanism are given, its details remain elusive. It is thus the aim of this project to elucidate its details using modern state-of-the-art quantum chemical methods comprising self-developed approaches based on the algebraic-diagrammatic construction scheme for the polarization propagator and time-dependent density functional theory. However, also all available methods shall be used if necessary. Particular emphasis will be put on the correct modelling of environmental influences. Alongside its fundamental importance, photo-reactive enzymes are extremely well designed for their purpose whether it is light protection or light harvesting. Understanding the sources of this efficient biological design will assist in the development of superior man-made photo-active devices such as solar cells and light-emitting diodes.

十二黄素是一种结构特征良好的蛋白质，结合黄素二聚体夹在两个色氨酸氨基酸之间。它的功能是储存和防止光损伤。最近的实验结果表明，操作机制涉及电子和质子转移过程，这有助于淬灭激发黄素，从而将激发能转化为无害的热量。虽然对该机制的组成部分给出了初步提示，但其细节仍然难以捉摸。因此，本项目的目的是利用现代最先进的量子化学方法来阐明其细节，这些方法包括基于极化传播子的代数图构造方案和时变密度泛函理论的自开发方法。但是，如果有必要，也可以使用所有可用方法应使用。将特别强调对环境影响的正确建模。除了它的基本重要性外，光反应酶的设计非常好，无论是光保护还是光收集。了解这种高效生物设计的来源将有助于开发先进的人造光敏器件，如太阳能电池和发光二极管。

项目成果

Molecular Mechanism of Flavin Photoprotection by Archaeal Dodecin: Photoinduced Electron Transfer and Mg2+-Promoted Proton Transfer.

古细菌 Dodecin 黄素光保护的分子机制：光诱导电子转移和 Mg2 促进质子转移

• DOI: 10.1021/acs.jpcb.7b08597
• 发表时间: 2017
• 期刊: The journal of physical chemistry. B
• 作者: M. Scheurer;D. Brisker-Klaiman;A. Dreuw
• 通讯作者: A. Dreuw

Polarizable Embedding Combined with the Algebraic Diagrammatic Construction: Tackling Excited States in Biomolecular Systems.

极化嵌入与代数示意图构建相结合：解决生物分子系统中的激发态

• DOI: 10.1021/acs.jctc.8b00576
• 发表时间: 2018
• 期刊: Journal of chemical theory and computation
• 影响因子: 5.5
• 作者: M. Scheurer;M. F. Herbst;P. Reinholdt;J. M. H. Olsen;A. Dreuw;J. Kongsted
• 通讯作者: J. Kongsted

Efficient Open-Source Implementations of Linear-Scaling Polarizable Embedding: Use Octrees to Save the Trees.

线性缩放极化嵌入的高效开源实现：使用八叉树来保存树

• DOI: 10.1021/acs.jctc.1c00225
• 发表时间: 2021
• 期刊: Journal of chemical theory and computation
• 影响因子: 5.5
• 作者: M. Scheurer;P. Reinholdt;J. M. H. Olsen;A. Dreuw;J. Kongsted
• 通讯作者: J. Kongsted