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

在化学系大分子、超分子和纳米化学（MSN）项目的支持下，加尔文大学（Calvin University）的道格拉斯·范德·格里德（Douglas Vander Griend）教授正在与本科生（包括一些被监禁的本科生）一起研究分子是如何相互作用和组装的。无论是在人体中还是在新技术中，分子结合起来形成整体，但这些复杂的结构也使材料难以表征。为了解决这一难题，道格拉斯·范德·格里德教授和他的团队利用计算机和高级数学同时模拟了所有分子的相互作用。该研究项目为本科生提供了进行动手化学研究的机会。范德·格里德教授也在Sivvu.org网站上提供他的分析工具，以帮助其他实验室研究类似的问题。范德·格里德教授正在研究如何在原位有效地表征具有多种竞争排列的超分子系统，以便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表征的理解。所选择的三种体系（β-发夹肽折叠，Ni（II）离散配位网络和过渡金属醋酸酯配位簇）体现了溶液化学中越来越复杂的方面，其中分子的多种排列彼此平衡存在。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，这项研究还帮助本科生，包括密歇根州的监狱囚犯，为从事科学研究做好准备。该研究团队还通过网站、咨询、短期课程和同行评审出版物，使专家建模和存档来自世界各地实验室的分光光度滴定数据。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。

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.