LEAPS-MPS: Developing a Spectroscopic Map for Terminal Alkynes

LEAPS-MPS：开发末端炔烃的光谱图

• 批准号: 2213339
• 负责人: Clyde Daly
• 金额: $ 25万
• 依托单位: Haverford College
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2022
• 资助国家: 美国
• 起止时间: 2022-08-01 至 2024-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2213339&HistoricalAwards=false
• 关键词: LEAPS; MPS; Developing; Spectroscopic; Map

This award is funded in whole or in part under the American Rescue Plan Act of 2021 (Public Law 117-2). Raman spectroscopy is an important tool for the investigation of a diverse array of molecular systems. Effective use of this tool requires a clear and deep understanding of the vibrations within molecules that are associated with the absorption of light with specific amounts of energy. Alkynes, molecules with carbon-carbon triple bonds, have recently been used in Raman spectroscopy to understand the structure and dynamics of proteins that cells use to make new molecules. This new use of alkynes highlights the need to more deeply understand alkyne vibrations and thus their Raman spectroscopic signals. In this project, funded by the Mathematical and Physical Sciences Directorate and housed in the Chemistry Division, Professor Clyde Daly and his students at Haverford College will develop relationships called “spectroscopic maps” between the Raman absorption of alkyne molecules and their molecular environments. These maps can be used in molecular simulations to better understand how cells make new molecules, relevant to the design of new drugs and materials. This project will also advance computational and experimental uses of Raman spectroscopy. The methods developed during this project will be used to build educational materials for advanced and first year courses related to vibrational spectroscopy. Engagement in the research of students from backgrounds underrepresented in Mathematical and Physical Sciences fields will be prioritized through avenues such as payment for work-study (disproportionately low-income or first-generation college students) and recruitment of students from disadvantaged backgrounds.This project will engage undergraduate students in the development of a vibrational spectroscopic map for terminal alkyne containing molecules at Haverford College. The carbon-carbon triple bond stretching vibration of terminal alkynes has been increasingly used as a Raman vibrational probe to understand proteins, other biological molecules, and materials. A spectroscopic map will enable the calculation of Raman spectra from molecular dynamics simulations. The process of building the spectroscopic map will also uncover the reasons for the substantial Raman frequency shift of the vibration of interest between different solvation environments. The aims for this project are threefold: (1) create a spectroscopic map that is appropriate for answering biophysical questions related to the acyl carrier protein relevant to our collaborators; (2) advance the paradigm of spectroscopic map design to include machine learning more fully as a tool and universality as a goal; (3) understand the factors that lead to Raman frequency shifts in terminal alkynes.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.

该奖项全部或部分根据2021年美国救援计划法案（公法117-2）资助。 拉曼光谱是研究各种分子体系的重要工具。有效地使用这个工具需要对分子内的振动有一个清晰而深刻的理解，这些振动与吸收特定能量的光有关。具有碳-碳三键的分子--炔烃最近被用于拉曼光谱学，以了解细胞用来制造新分子的蛋白质的结构和动力学。炔的这种新用途突出了更深入地了解炔振动及其拉曼光谱信号的必要性。在这个项目中，由数学和物理科学理事会资助，并设在化学部，教授克莱德戴利和他的学生在哈弗福德学院将开发称为“光谱图”之间的关系拉曼吸收的炔烃分子和他们的分子环境。这些图谱可用于分子模拟，以更好地了解细胞如何制造新分子，与新药和材料的设计相关。该项目还将推进拉曼光谱的计算和实验应用。 在这个项目中开发的方法将被用来构建与振动光谱学相关的高级和第一年课程的教材。 将通过支付勤工俭学（不成比例的低收入或第一代大学生）和招募来自弱势背景的学生等途径，优先考虑数学和物理科学领域背景不足的学生参与研究。该项目将吸引哈弗福德学院的本科生参与开发含末端炔分子的振动光谱图。末端炔的碳-碳三键伸缩振动已越来越多地用作拉曼振动探针来理解蛋白质、其他生物分子和材料。光谱图将使得能够根据分子动力学模拟计算拉曼光谱。建立光谱图的过程还将揭示不同溶剂化环境之间感兴趣的振动的显著拉曼频移的原因。该项目的目标有三个：（1）创建一个光谱图，适合回答与我们的合作者相关的酰基载体蛋白相关的生物物理问题;（2）推进光谱图设计的范式，以更充分地将机器学习作为工具，并将普遍性作为目标;（三）了解导致末端炔拉曼频移的因素。该奖项反映了NSF的法定使命，并通过使用基金会的智力价值和更广泛的评估被认为值得支持。影响审查标准。