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

该奖项由化学学部化学结构、动力学和机制项目资助，是一项跨学科研究，旨在弥合利用大块材料的实验方法与利用现代计算技术的理论研究结果之间的差距。Joel Olson教授与Mark J. Novak和J. Clayton Baum教授将利用扫描隧道显微镜（STM）和隧道光谱来研究有效的抗寄生生物碱的电子和几何特性，这些生物碱对包括疟疾和结核病在内的多种疾病都有疗效。由于STM允许在亚分子水平上分析单分子，我们不再受限于使用块状材料来深入了解这些抗寄生化合物与潜在受体在分子水平上的相互作用机制。该项目还试图确定亚分子STM数据是否可用于改进和开发定量结构活性关系（QSAR）模型；这可能会极大地改变如何使用QSAR来合理设计重要的化学制剂，从药物化合物到催化剂。此外，本项目生成的STM数据将用于评估密度泛函理论（DFT）模型的有效性，该模型目前被用作研究本工作中抗寄生化合物的理论框架。该奖项还将为佛罗里达理工学院强大的“动手”本科生研究项目提供宝贵的支持。早在大一的时候，我们的本科生就会加入一个研究小组，接受操作最先进仪器的培训，并积极与教师和研究生一起参与各种研究项目。这些学生还接受了科学交流和展示方面的培训，并经常作为科学会议的积极参与者展示他们的成果。

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.