从第一原则预测光合作用蛋白质电子性质的突变诱导的变化:Fenna-Matthews-Olson复合体示例
Yongbin Kim1, Zach Mitchell2, Jack Lawrence1
1Department of Chemistry, Purdue University, 560 Oval Drive, West Lafayette, Indiana 47907, United States.
The journal of physical chemistry letters
|July 31, 2023
概括
多级分子建模准确地预测了突变后光合作用复合体的光谱变化. 远程结构效应,而不仅仅是局部变化,影响着色素的电子性质.
科学领域:
- 生物物理学的生物物理.
- 计算生物学 计算生物学
- 光合作用研究研究 光合作用研究
背景情况:
- 费纳-马修斯-奥尔森 (FMO) 复合体对于光合作用细菌的光采集至关重要.
- 了解突变如何影响色素蛋白相互作用是解读能量转移机制的关键.
研究的目的:
- 使用多尺度分子建模,预测FMO复杂突变体的光学吸收和循环二元化谱.
- 研究单点突变 (Y16F和Q198V) 对色素电子特性和蛋白质结构的影响.
主要方法:
- 多尺度分子建模,结合经典分子动力学模拟.
- 光合作用颜料在可极化蛋白质环境中的结构细化.
- 使用第一原则方法进行激发状态计算,以野生类型蛋白质的X射线结构作为输入.
主要成果:
- 建模成功地复制了Y16F和Q198V突变的实验光谱变化.
- Q198V突变对主要的细菌叶绿素 *a* 颜料的电子性质的影响很小.
- 在其他颜料中观察到显著的电子性质变化,表明突变的远程影响.
结论:
- 单点突变可以在FMO复合体中诱导远程结构变化.
- 颜料附近的局部结构变化并不总是与其电子性质的重大变化相关.
- 多尺度建模是预测光谱特性和理解色素蛋白复合体中的突变效应的强大工具.
更多相关视频
10:02Submillisecond Conformational Changes in Proteins Resolved by Photothermal Beam Deflection
Published on: February 18, 2014
9.1K
10:03Proton Transfer and Protein Conformation Dynamics in Photosensitive Proteins by Time-resolved Step-scan Fourier-transform Infrared Spectroscopy
Published on: June 27, 2014
18.0K
相关概念视频
Protein Dynamics in Living Cells
2.2K
Different fluorescence-based techniques are used to study the protein dynamics in living cells. These techniques include FRAP, FRET, and PET.
Fluorescent recovery after photobleaching (FRAP) is a fluorescent-protein-based detection technique used to quantify protein movement rates within the cell. This method exposes a small portion of the cell to an intense laser beam. The laser beam causes permanent photobleaching of the fluorophore-tagged proteins in the exposed region. As the bleached...
Fluorescent recovery after photobleaching (FRAP) is a fluorescent-protein-based detection technique used to quantify protein movement rates within the cell. This method exposes a small portion of the cell to an intense laser beam. The laser beam causes permanent photobleaching of the fluorophore-tagged proteins in the exposed region. As the bleached...
2.2K
The Z-Scheme of Electron Transport in Photosynthesis
10.3K
The light reactions of photosynthesis assume a linear flow of electrons from water to NADP+. During this process, light energy drives the splitting of water molecules to produce oxygen. However, oxidation of water molecules is a thermodynamically unfavorable reaction and requires a strong oxidizing agent. This is accomplished by the first product of light reactions: oxidized P680 (or P680+), the most powerful oxidizing agent known in biology. The oxidized P680 that acquires an electron from the...
10.3K
Spontaneous and Induced Mutations
39
Spontaneous mutations arise infrequently during DNA replication due to errors in the process. A key factor behind these errors is tautomeric shifts in nitrogenous bases, where bases transition from keto to enol forms or amino to imino forms. This shift can alter base-pairing rules, leading to mutations. Additionally, reactive oxygen species (ROS) arising from aerobic metabolism can damage DNA, resulting in depurination (loss of a purine base) or depyrimidination (loss of a pyrimidine base).
39
UV–Vis Spectroscopy: Molecular Electronic Transitions
1.6K
In Ultraviolet–Visible (UV–Vis) spectroscopy, the absorption of electromagnetic radiation is used to probe the electronic structure of molecules. This technique provides insights into molecular electronic transitions, particularly the movement of electrons between different molecular orbitals. Radiation is absorbed if the energy of the electromagnetic radiation passing through the molecule is precisely equal to the energy difference between the excited and ground states. During this...
1.6K
Photosystem I
63.0K
Although structurally similar to photosystem II (PSII), photosystem I (PSI) is has a different electron supplier and electron acceptor.
Both these photosystems work in concert. An excited electron from PSII is relayed to PSI via an electron transport chain in the thylakoid membrane of the chloroplast, which is comprised of the carrier molecule plastoquinone, the dual-protein cytochrome complex, and plastocyanin. As electrons move between PSII and PSI, they lose energy and must be re-energized...
Both these photosystems work in concert. An excited electron from PSII is relayed to PSI via an electron transport chain in the thylakoid membrane of the chloroplast, which is comprised of the carrier molecule plastoquinone, the dual-protein cytochrome complex, and plastocyanin. As electrons move between PSII and PSI, they lose energy and must be re-energized...
63.0K
The Antenna Complex
6.0K
Plants and other photosynthetic organisms comprise pigments capable of absorption of direct sunlight. These pigments are present in the reaction center - the main site of photochemical reactions as well as in the antenna complex. Under average light conditions, the rate at which reaction center pigments absorb light is far below the electron transport chain's capacity. As a result, the reaction center alone cannot provide enough energy to drive photosynthesis. The photosynthetic efficiency...
6.0K
