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

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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.