LEAPS-MPS: Developing a Spectroscopic Map for Terminal Alkynes

该奖项的全部或部分资金来自《2021年美国救援计划法案》(公法117-2)。拉曼光谱是研究各种分子体系的重要工具。要有效地使用这一工具，需要清楚而深入地了解分子内部的振动，这些振动与特定能量的光的吸收有关。具有碳-碳三键的炔类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。炔烃的这种新用途突出表明需要更深入地了解炔烃的振动，从而了解它们的拉曼光谱信号。在这个由数学和物理科学局资助、设在化学系的项目中，哈弗福德学院的克莱德·戴利教授和他的学生们将开发炔烃分子的拉曼吸收与其分子环境之间的关系，称为“光谱图”。这些图谱可以用于分子模拟，以更好地了解细胞如何制造与新药物和材料设计相关的新分子。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建立与振动光谱学相关的高级课程和一年级课程的教材。对数学和物理科学领域中代表性不足的学生的研究将被优先考虑，通过支付勤工俭学的费用(不成比例的低收入或第一代大学生)和招收贫困背景的学生。这个项目将吸引本科生在哈弗福德学院开发含有末端炔分子的振动光谱图。末端炔烃的碳-碳三键伸缩振动已越来越多地被用作了解蛋白质、其他生物分子和材料的拉曼振动探针。光谱图将使从分子动力学模拟中计算拉曼光谱成为可能。建立光谱图谱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。这个项目的目标有三个：(1)创建一个适合于回答与我们的合作者相关的与酰基载体蛋白相关的生物物理问题的光谱图；(2)推进光谱图设计的范例，将机器学习更充分地作为一种工具和普遍性作为目标；(3)了解导致末端炔的拉曼频移的因素。该奖项反映了NSF的法定使命，并通过使用基金会的智力优势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.