Scanning Tunneling Microscopy Barrier Height Spectroscopy as a Tool for Sub-Molecular Quantitative Structure-Activity Relationship (QSAR) Analysis

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This award, funded by the Chemical Structure, Dynamics, and Mechanisms program of the Division of Chemistry, is an interdisciplinary study that seeks to bridge the gap between experimental methodology utilizing bulk material and results obtained through theoretical studies utilizing modern computational techniques. Professor Joel Olson, along with Professors Mark J. Novak and J. Clayton Baum will utilize scanning tunneling microscopy (STM) along with tunneling spectroscopies to study the electronic and geometric properties of potent anti-parasitical alkaloids that have displayed efficacy against a wide range of diseases that include malaria and tuberculosis. Because STM allows for the analyses of single molecules at the sub-molecular level, we are no longer constrained by the use of bulk material to gain insight into mechanism(s) of interaction of these anti-parasitical compounds with potential receptors at the molecular level.This project also seeks to determine if sub-molecular STM data can be used to refine and develop quantitative structure activity relationship (QSAR) models; this may dramatically change how QSAR is used to rationally design important chemical agents, from medicinal compounds to catalysts. In addition, the STM data generated in this project will be used to assess the validity of density functional theory (DFT) modeling which is currently being used as a theoretical framework in which to study the anti-parasitical compounds in this work. This award will also provide valuable support to our strong "hands-on" undergraduate research program here at Florida Tech. As early as their freshman year, our undergraduate students join a research group and get training to operate state-of-the-art instrumentation and actively work with the faculty and graduate students on various research projects. These students also get training in the communication and presentation of science, and often present their results as active participants at scientific conferences.