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Title:Biomolecular Structure Of Tropine Determined From Quantum Chemistry Simulations Of Vibrational Spectroscopy
Author(s):Yang, Emily Lyn
Contributor(s):Steele, Ryan P
Subject(s):Mini-symposium: Spectroscopy with Undergraduates
Abstract:\begin{wrapfigure}{r}{0pt} \includegraphics[scale=0.8]{AbstractFigure.eps} \end{wrapfigure} For biologically relevant molecules, determining the structure of the compound-- and the manner in which it changes upon interaction with other molecules-- is a central scientific challenge. However, many biomolecules exhibit multiple low-energy conformers at biologically relevant temperatures. In this work, the vibrational responses of tropine and its protonated analogue are used to explore the structural diversity of these pharmaceutical mimics. Quantum chemistry-based calculations were employed to identify the low-energy conformers and their vibrational signatures, in order to predict and explain these molecules' response to infrared light in experiments. These calculations also allowed for an assessment of the energetic and spectral consequences of protonation on tropine. During initial attempts to simulate anharmonic behavior, strongly coupled low and high-frequency modes (which are commonly excluded in such calculations) yielded unphysical transition frequencies. A portion of this presentation will be devoted to techniques that allowed for the inclusion of these anharmonic effects without some of the pitfalls that befall traditional anharmonic approaches.
Issue Date:2021-06-25
Publisher:International Symposium on Molecular Spectroscopy
Genre:Conference Paper / Presentation
Date Available in IDEALS:2021-09-24

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