Biomolecular Structure Of Tropine Determined From Quantum Chemistry Simulations Of Vibrational Spectroscopy

Yang, Emily Lyn

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https://hdl.handle.net/2142/111424 Copy

Description

Title

Biomolecular Structure Of Tropine Determined From Quantum Chemistry Simulations Of Vibrational Spectroscopy

Author(s)

Yang, Emily Lyn

Contributor(s)

Steele, Ryan P

Issue Date

2021-06-25

Keyword(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.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

Text

Language

eng

Permalink

http://hdl.handle.net/2142/111424

DOI

10.15278/isms.2021.FH04

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