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RUI: In situ Characterization of Competitively Balanced Supramolecular and Biomolecular Systems

RUI：竞争平衡的超分子和生物分子系统的原位表征

基本信息

批准号：
2004005
负责人：
Douglas Vander Griend
金额：
$ 20万
依托单位：
Calvin University
依托单位国家：
美国
项目类别：
Standard Grant
财政年份：
2020
资助国家：
美国
起止时间：
2020-08-15 至 2024-07-31
项目状态：
已结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=2004005&HistoricalAwards=false
关键词：
RUI situ Characterization Competitively Balanced

项目摘要

With support from the Macromolecular, Supramolecular, and Nanochemistry (MSN) Program in the Division of Chemistry, Professor Douglas Vander Griend at Calvin University is working with undergraduate students, including some that are incarcerated, to study how molecules work together and assemble themselves. Whether in the human body or in new technology, molecules combine to make ensembles, but these complex structures also make the materials hard to characterize. To conquer the difficult task of figuring out how an entire ensemble of molecules behaves, Professor Douglas Vander Griend and his group use computers with advanced mathematics to model all the molecular interactions simultaneously. The research project provides undergraduate students with an opportunity to conduct hands-on chemical research. Professor Vander Griend is also making his analysis tools available via the web at Sivvu.org to assist other labs in studying similar problems. Professor Vander Griend is researching how supramolecular systems with multiple competitive arrangements can be effectively characterized in situ so that they can be further tailored for specific mechanical, chemical and biological tasks. The key is using advanced mathematical modeling to achieve understanding in the characterization of complicated solution mixtures. The three chosen systems (β-hairpin peptide folding, Ni(II) discrete coordination networks, and transition metal acetate coordination clusters) exemplify increasingly complicated aspects of solution-phase chemistry in which multiple arrangements of molecules exist in equilibrium with each other. The detailed insight into the thermodynamics of such ‘messy’ systems bolsters scientists’ ability to organize, characterize, and optimize ensembles of molecules. Besides the scientific merit of these pursuits, this research helps prepare undergraduates, including prison inmates in the State of Michigan, for careers in scientific research. The research team also enables expert modeling and archiving of spectrophotometric titration data from labs around the world through websites, consultations, short courses, and peer-reviewed publications.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.

在化学系大分子、超分子和纳米化学（MSN）项目的支持下，卡尔文大学的道格拉斯范德·格里恩德教授正在与本科生（包括一些被监禁的学生）一起研究分子如何协同工作和组装。无论是在人体内还是在新技术中，分子联合收割机都可以组成整体，但这些复杂的结构也使材料难以表征。为了克服解决整个分子系综如何表现的困难任务，道格拉斯范德格里恩德教授和他的团队使用具有高等数学的计算机同时模拟所有分子的相互作用。该研究项目为本科生提供了一个动手进行化学研究的机会。Vander Griend教授还通过Sivvu.org网站提供他的分析工具，以帮助其他实验室研究类似的问题。Vander Griend教授正在研究如何在原位有效地表征具有多种竞争性排列的超分子系统，以便它们可以进一步针对特定的机械，化学和生物任务进行定制。关键是使用先进的数学建模来实现对复杂溶液混合物的表征的理解。所选的三种体系（β-发夹肽折叠、Ni（II）离散配位网络和过渡金属乙酸盐配位簇）是溶液相化学中日益复杂的方面，其中分子的多种排列相互平衡。对这种“混乱”系统的热力学的详细了解增强了科学家组织，表征和优化分子集合的能力。除了这些追求的科学价值外，这项研究还有助于为本科生（包括密歇根州的监狱囚犯）从事科学研究做好准备。该研究团队还通过网站、咨询、短期课程和同行评议的出版物，为来自世界各地的实验室的分光光度滴定数据提供专家建模和存档。该奖项反映了NSF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。