LEAPS-MPS: Developing a Spectroscopic Map for Terminal Alkynes

该奖项全部或部分由《2021年美国救援计划法案》（公法117-2）资助。拉曼光谱是研究多种分子系统的重要工具。有效地使用这个工具需要对分子内部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。炔，一种具有碳碳三键的分子，最近被用于拉曼光谱，以了解细胞用来制造新分子的蛋白质的结构和动力学。炔的这种新用途强调了更深入地了解炔振动及其拉曼光谱信号的必要性。这个项目由数学和物理科学理事会资助，隶属于化学系。在这个项目中，哈弗福德学院的Clyde Daly教授和他的学生将在炔分子的拉曼吸收和它们的分子环境之间建立称为“光谱图”的关系。这些图谱可以用于分子模拟，以更好地了解细胞如何制造新分子，这与新药和新材料的设计有关。该项目还将推进拉曼光谱的计算和实验应用。在此项目中开发的方法将用于构建与振动光谱学相关的高级和第一年课程的教材。通过资助勤工俭学（不成比例的低收入或第一代大学生）和招收来自弱势背景的学生等途径，将优先参与数学和物理科学领域背景不足的学生的研究。这个项目将让哈弗福德学院的本科生参与到含有末端炔的分子的振动光谱图的开发中。末端炔的碳碳三键拉伸振动越来越多地被用作拉曼振动探针来了解蛋白质、其他生物分子和材料。光谱图将使分子动力学模拟计算拉曼光谱成为可能。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实质性拉曼频移的原因。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的生物物理问题；(2)推进光谱地图设计范式，将机器学习更充分地作为工具，并将通用性作为目标；(3)了解导致端炔拉曼频移的因素。该奖项反映了美国国家科学基金会的法定使命，并通过使用基金会的知识价值和更广泛的影响审查标准进行评估，被认为值得支持。

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.