RUI: Collaborative Research: Intrinsic Gas-phase Properties of Peptides: Thermochemistry, Fragmentation Mechanisms, H/D exchange and IRMPD Spectroscopy.

RUI：合作研究：肽的固有气相性质：热化学、断裂机制、H/D 交换和 IMPD 光谱。

• 批准号: 1800141
• 负责人: Jennifer Poutsma
• 金额: $ 4万
• 依托单位: Old Dominion University Research Foundation
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2018
• 资助国家: 美国
• 起止时间: 2018-09-01 至 2022-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1800141&HistoricalAwards=false
• 关键词: RUI; Collaborative; Research; Intrinsic; Gas

With this award, the Chemical Structure, Dynamics and Mechanisms program is supporting the collaborative research of Professor John C. Poutsma at the College of William and Mary and Professor Jennifer Poutsma at Old Dominion University. Professor John Poutsma employs mass spectrometry-based experiments to study the subtle interplay between the structure of peptides and their gas-phase energetic properties. He studies peptides containing non-protein amino acids (NPAA), which are found naturally in plants and fungi, but are not used in natural protein synthesis. Many NPAAs are toxic to humans and other animals in part due to structural similarity to one or more of the twenty common protein amino acids (PAA). NPAAs can compete with PAAs in a variety of biological pathways including being mis-incorporated into proteins and peptides. Studying the behavior of peptides into which NPAAs have been systematically substituted helps to understand the relationship between a peptide?s structure and its behavior in the mass spectrometer. Ultimately this enhanced understanding may lead to improved automated peptide sequencing algorithms for proteomics experiments. Professor Jennifer Poutsma performs density functional theory calculations to predict structure and energetics that support and guide the experimental studies. Both research programs integrate research and educational components through the training of undergraduate researchers. This research is carried out by undergraduates at William and Mary and Old Dominion University. Performing independent research helps to teach these students not only the joy of discovery but also how to handle and work through the inevitable failures that accompany real-world science.In this research, intrinsic gas-phase properties of peptides and their fragments are determined using 1) the extended kinetic method, 2) hydrogen deuterium exchange, 3) infrared multiphoton dissociation spectroscopy, 4) peptide fragmentation studies and 5) density functional computations. The ultimate goals of these studies are to establish the relationship between amino acid structure and thermochemical properties, to better understand the effects of intramolecular hydrogen bonding on the gas-phase chemistry of amino acids and peptides, and to explain the mechanisms for ?selective? fragmentations in low-energy tandem mass spectrometry experiments. This detailed knowledge may be integrated into peptide sequencing methods so that they can better account for the presence of unusual amino acids, and for selective fragmentations.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.

有了这个奖项，化学结构，动力学和机制计划是支持教授约翰C。威廉和玛丽学院的普茨玛和老自治领大学的詹妮弗·普茨玛教授。 John Poutsma教授采用基于质谱的实验来研究肽的结构与其气相能量特性之间的微妙相互作用。他研究含有非蛋白质氨基酸（NPAA）的肽，这些氨基酸天然存在于植物和真菌中，但不用于天然蛋白质合成。许多NPAA对人类和其他动物有毒，部分原因是与二十种常见蛋白质氨基酸（PAA）中的一种或多种结构相似。NPAAs可以在多种生物途径中与PAAs竞争，包括错误掺入蛋白质和肽中。研究肽的行为，其中NPAA已被系统地取代有助于了解肽？的结构及其在质谱仪中的行为。最终，这种增强的理解可能会导致蛋白质组学实验的自动化肽测序算法的改进。Jennifer Poutsma教授进行密度泛函理论计算，以预测支持和指导实验研究的结构和能量学。这两个研究项目通过本科研究人员的培训整合了研究和教育部分。 这项研究是由威廉和玛丽以及老自治领大学的本科生进行的。进行独立研究不仅有助于教这些学生发现的乐趣，而且还有助于教他们如何处理和处理伴随着现实世界科学的不可避免的失败。在这项研究中，肽及其片段的固有气相性质使用1）扩展动力学方法，2）氢氘交换，3）红外多光子解离光谱，4）肽片段化研究和5）密度泛函计算。这些研究的最终目标是建立氨基酸的结构和热化学性质之间的关系，以更好地了解分子内氢键对氨基酸和肽的气相化学的影响，并解释的机制？选择性的？低能量串联质谱实验中的碎片。这些详细的知识可以被整合到肽测序方法中，以便它们可以更好地解释不寻常氨基酸的存在，以及选择性片段化。该奖项反映了NSF的法定使命，并被认为值得通过使用基金会的智力价值和更广泛的影响审查标准进行评估来支持。