CAREER: Solid-State NMR of Half-Integer Quadrupolar Vanadium Sites in Vanadium Haloperoxidases

在这个由化学部实验物理化学计划资助的CAREER项目中，Polenova将使用各种NMR技术研究含钒酶和相关模型化合物。 NMR实验将使用光谱的密度矩阵模拟来解释，并且钒的电四极梯度将使用参数化电子结构计算来解释。 这些方法将被应用于卤代过氧化物酶以及具有已知晶体结构的钒基模型化合物的研究。金属离子在蛋白质中有许多用途，包括催化、储存和结构功能。 这些功能背后的许多机制方面还没有得到很好的理解。 固态核磁共振在蛋白质金属位点的应用是一个重要的应用。 在这项工作中，Polenova能够以高灵敏度和高分辨率收集有关金属络合物的数据。 这些数据应该对理解生物学相关系统产生影响，并有助于推进光谱学，生物无机化学和金属生物化学之间的界面的知识状态。 这些结果有可能帮助开发更环保的催化方法。 在她的研究计划Polenova不仅涉及研究生和本科生，但她也进行推广到高中学生。 此外，她的教育活动鼓励代表性不足的群体追求科学事业。

In this CAREER project funded by the Experimental Physical Chemistry Program of the Chemistry Division, Polenova will study vanadium-containing enzymes and associated model compounds using a variety of NMR techniques. The NMR experiments will be interpreted using density matrix simulations of spectra, and the electric quadrupole gradients for the vanadium will be interpreted using parameterized electronic structure calculations. These methods will be applied to haloperoxidases as well as to studies of vanadyl model compounds with known crystal structure.Metal ions serve a number of purposes in proteins, including catalytic, storage, and structural functions. Many of the mechanistic aspects behind these functions are not well understood. The application of solid-state NMR to metal sites in proteins is an important application. In this work Polenova is able to gather data about metal complexes with high sensitivity and high resolution. These data should have an impact on understanding biologically relevant systems as well as helping advance the state of knowledge at the interface between spectroscopy, bioinorganic chemistry, and metallobiochemistry. The results have the potential to help develop more environmentally friendly methods of catalysis. In her research program Polenova involves not only graduate and undergraduate students, but she also performs outreach to high school students. In addition, her education activities encourage underrepresented groups to pursue careers in science.