CAREER: NMR Chemical Shifts in Peptides

在这个由化学部实验物理化学计划资助的职业奖中，de Dios将研究肽的NMR化学位移，包括使用Conus肽的核Overhauser效应（NOE）结构测定，以便能够更好地了解生物重要分子的功能。 将通过与已知结构和芋螺毒素分子的测量位移进行比较来改进化学位移的从头计算。 两个新的研究生课程计算化学和核磁共振光谱将被引入乔治敦大学的课程。 每门课程都包括基本概念的正式讲座和技术的实际培训。NMR吸收线的光谱位置与分子在其环境中的结构之间的关系是一个强大的工具，有助于阐明生物重要分子的三维原子排列。 目前的项目将帮助创建和测试这种用于蛋白质结构优化的通用工具。 这种技术将有助于确定溶液中的分子结构，它们的自然环境，而不是X射线结构测定所需的晶体环境。

In this CAREER award funded by the Experimental Physical Chemistry Program of the Chemistry Division, de Dios will study NMR chemical shifts in peptides, including the use of Nuclear Overhauser Effect (NOE) structure determinations of Conus peptides, in order to be able to understand the function of biologically important molecules better. Ab initio calculations of chemical shifts will be refined by comparison with known structures and measured shifts from the conotoxin molecules. Two new graduate courses in computational chemistry and in NMR spectrocopy will be introduced into the Georgetown University curriculum. Each course will involve both formal lectures on the underlying concepts and practical training in the techniques.The relationship between the spectral position of NMR absorption lines and the structure of a molecule in its environment is a powerful tool to help elucidate the three-dimensional atomic arrangement of biologically important molecules. The current project will help create and test this kind of general tool for protein structure refinement. This technique will help determine molecular structures in solution, their natural environment, as opposed to the crystal environments required for X-ray structure determination.