Deciphering light induced double bond isomerization in proteins

有了这个奖项，生命过程的化学计划正在支持保龄球绿色州立大学的Olivucci教授的研究。在同一机构工作的微生物学家徐博士的帮助下，Olivucci博士打算结合量子化学和遗传技术，研究蛋白质突变体中双键光异构化的机制。这项研究的重点是来自蓝藻鱼腥藻（ASR）的光致变色感觉视紫红质作为参考实验室模型。研究人员将从已知的晶体学数据出发，构建ASR野生型及其一系列突变体的计算机模型，并通过激发态轨迹计算研究其光异构化动力学的变化。将在实验室中构建这些突变体的子集，用于验证目的。研究人员试图分析从多个系列的突变体研究中获得的信息，并在此过程中了解特定的氨基酸替换如何调节/控制光异构化。该项目的更广泛影响来自于使用计算预测并最终设计含发色团蛋白质的光化学性质的可能性。 该项目促进了跨学科的合作：计算量子化学和分子生物学。因此，研究生将接受多学科培训。研究结果将不仅通过传统媒体传播，而且还将通过蛋白质模型数据库的在线出版物传播。结果也将有助于提高本科/研究生课程的质量在BGSU和思想通过远程学习技术。Olivucci教授通过教授如何使用计算机和计算化学工具来表征有机化合物的吸收光谱来支持BGSU的本科生项目建设俄亥俄州的可持续能源未来。

With this award, the Chemistry of Life Processes program is supporting the research of Professor Olivucci of the Bowling Green State University. With the help of Dr. Xu, a microbiologist working in the same institution, Dr. Olivucci intends to study the mechanism of double-bond photoisomerization in protein mutants by combining quantum chemistry and genetic techniques. The research focuses on a photochromic sensory rhodopsin from the cyanobacterium Anabaena (ASR) as a reference lab model. The investigators will construct, starting from known crystallographic data, computer models of the ASR wild-type and of a series of its mutants and study the changes in their photoisomerization dynamics via excited state trajectory computations. A sub-set of these mutants will be constructed in the laboratory for validation purposes. The investigators seek to analyze the information derived by the study of multiple series of mutants, and in so doing gain an understanding of how specific amino acid replacements can tune/control the photoisomerization.The Broader Impact of this project emerges from the possibility to use computation in predicting and ultimately designing the photochemical properties of chromophore-containing proteins. The project stimulates collaboration across distant disciplines: computational quantum chemistry and molecular biology. Accordingly, the graduate students will receive a multidisciplinary training. The results will be disseminated not only through the conventional media but also through the on-line publication of a Protein Model Database. The results will also help to improve the quality of undergraduate/graduate courses at BGSU and thought via long-distance learning technologies. Professor Olivucci supports the undergraduate BGSU program Building Ohio's Sustainable Energy Future by teaching how to use computers and computational chemistry tools to characterize the absorption spectra of organic compounds.