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

该奖项由化学系化学结构、动力学和机制计划资助，是一项跨学科研究，旨在弥合利用大宗材料的实验方法和利用现代计算技术通过理论研究获得的结果之间的差距。乔尔·奥尔森教授将与马克·J·诺瓦克教授和J·克莱顿·鲍姆教授一起，利用扫描隧道显微镜(STM)和隧道光谱仪研究有效的抗寄生虫生物碱的电子和几何性质，这些生物碱已显示出对包括疟疾和结核病在内的多种疾病的疗效。由于扫描隧道显微镜允许在亚分子水平上分析单分子，我们不再局限于使用大宗材料在分子水平上深入了解这些抗寄生虫化合物与潜在受体相互作用的机制(S)。该项目还试图确定亚分子扫描隧道显微镜数据是否可以用于完善和开发定量结构活性关系模型；这可能极大地改变定量结构活性关系用于合理设计从药物化合物到催化剂的重要化学试剂的方式。此外，在这个项目中产生的STM数据将被用来评估密度泛函理论(DFT)模型的有效性，该模型目前被用作在本工作中研究抗寄生化合物的理论框架。这一奖项也将为我们在佛罗里达理工大学强大的“实践”本科生研究项目提供宝贵的支持。早在大一的时候，我们的本科生就加入了一个研究小组，接受了操作最先进的仪器的培训，并积极与教职员工和研究生一起开展各种研究项目。这些学生还接受了科学交流和展示方面的培训，并经常在科学会议上以积极参与者的身份展示他们的成果。

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.