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。

基本信息

批准号：
1800137
负责人：
John Poutsma
金额：
$ 16万
依托单位：
College of William and Mary
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=1800137&HistoricalAwards=false
关键词：
RUI Collaborative Research Intrinsic Gas

项目摘要

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，动力学和机制计划正在支持威廉和玛丽学院的约翰·C·普茨玛（John C. John Poutsma教授采用基于质谱的实验来研究肽结构与其气相能量特性之间的微妙相互作用。他研究了含有非蛋白氨基酸（NPAA）的肽，它们在植物和真菌中自然发现，但在天然蛋白质合成中不使用。许多NPAA对人类和其他动物有毒，部分原因是与二十种普通蛋白氨基酸（PAA）中的一个或多个结构相似。 NPAA可以在各种生物学途径中与PAAS竞争，包括将其分解为蛋白质和肽。研究已系统取代NPAA的肽的行为有助于了解肽结构与其在质谱仪中的行为之间的关系。最终，这种增强的理解可能会导致改善蛋白质组学实验的自动化肽测序算法。 Jennifer Poutsma教授执行密度功能理论计算，以预测支持和指导实验研究的结构和能量学。这两种研究计划都通过培训本科研究人员的培训来整合研究和教育组成部分。这项研究是由威廉和玛丽和旧自治领大学的大学生进行的。 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计算。这些研究的最终目标是建立氨基酸结构与热化学特性之间的关系，以更好地了解分子内氢键对氨基酸和肽气相化学的影响，并解释低对能量量质谱实验的选择性碎片的机制。这些详细的知识可以整合到肽测序方法中，以便它们可以更好地说明存在异常氨基酸的存在，并为选择性碎片而存在。该奖项反映了NSF的法定任务，并被认为是通过基金会的知识分子优点和更广泛影响的审查标准来评估的值得支持的。

项目成果

期刊论文数量（4）

专著数量（0）

科研奖励数量（0）

会议论文数量（0）

专利数量（0）

Hydrogen-Bonded Tetramers of Carbamazepine

DOI：
10.1021/acs.jpcc.9b11466
发表时间：
2020-02
期刊：
Journal of Physical Chemistry C
影响因子：
3.7
作者：
Angela M. Silski-Devlin;Jacob P. Petersen;Jonathan Liu;Gwendylan Turner;J. Poutsma;S. Kandel
通讯作者：
Angela M. Silski-Devlin;Jacob P. Petersen;Jonathan Liu;Gwendylan Turner;J. Poutsma;S. Kandel

Acid/base properties of α-methyl and gem-dimethyl derivatives of cysteine and serine from the extended kinetic method

扩展动力学法半胱氨酸和丝氨酸α-甲基和偕二甲基衍生物的酸/碱性质

DOI：
10.1016/j.ijms.2022.116833
发表时间：
2022
期刊：
International Journal of Mass Spectrometry
影响因子：
1.8
作者：
Turner, Gwendylan;Long, Dani;Owens, Elizabeth;Iqbal, Emil;Hartman, Matthew C.T.;Poutsma, John C.
通讯作者：
Poutsma, John C.

Spectroscopic Evidence for Lactam Formation in Terminal Ornithine b2+ and b3+ Fragment Ions

末端鸟氨酸 b2 和 b3 碎片离子中内酰胺形成的光谱证据

DOI：
10.1007/s13361-019-02244-0
发表时间：
2019
期刊：
Journal of The American Society for Mass Spectrometry
影响因子：
3.2
作者：
Smith, Zachary M.;Wang, Xiye;Scheerer, Jonathan R.;Martens, Jonathan;Berden, Giel;Oomens, Jos;Steinmetz, Vincent;Somogyi, Arpad;Wysocki, Vicki;Poutsma, John C.
通讯作者：
Poutsma, John C.