CAREER: Quantitative Characterization of Noncovalent Interactions by Mass Spectrometry - A Systematic Approach

该奖项由2009年美国复苏和再投资法案(公法111-5)资助。分析和表面化学项目支持德克萨斯大学阿灵顿分校的凯文·舒格教授获得这一职业奖项，以设计通过电喷雾电离质谱仪(ESI-MS)定量评估非共价结合相互作用的方法。研究了主客体和目标受体类型的结合，为快速药物发现等应用提供了一个潜在的强大工具。该方法将扩展到发现新的化学实体(NCE)，将功能化纳米颗粒作为亲和探针来从珊瑚、藻类和海绵中识别新的抗菌剂。涉及复杂基质的分析包括在电喷雾质谱(ESI-MS)过程中考虑基质效应；受控带散方法将以前所未有的速度和效率探索基质效应与浓度的相关性。鉴于电喷雾质谱(ESI-MS)在生命科学中用于定量和定性分析的常规使用，拟议的研究具有广泛的技术影响，使人们更好地了解ESI-MS的分析能力。舒格教授参与了一项针对K-12教育(美国科学多样性(DISCUS))的广泛且引人注目的推广计划，目标但不限于英语水平有限的学生(LEP)，从而加强了这项工作的影响。铁饼计划的目的是：1)提高K-12学生、教师和家长对美国需要更多科学家的认识；2)开发和应用教学工具，以增加K-12科学教育中的知识保留；以及3)为代表不足的少数群体和LEP学生传播接受高等教育的机会和途径。该计划的知名度通过课程教学、网络展示以及参加州和国家博览会和会议来最大化。参与这项工作的学生和研究人员获得重要分析方法的专业知识(这是一个非常理想的工业背景)，并学习以跨学科的方式应用这些方法。

This award is funded under the American Recovery and Reinvestment Act of 2009 (Public Law 111-5).The Analytical and Surface Chemistry Program supports this CAREER award to Professor Kevin Schug of the University of Texas - Arlington, to devise means of quantitatively assessing noncovalent binding interactions by electrospray ionization mass spectrometry (ESI-MS). Host-guest and target-receptor type binding is studied, providing a potentially powerful tool for applications such as rapid drug discovery. The approach will be extended to the discovery of new chemical entities (NCEs) incorporating functionalized nanoparticles as affinity probes to identify new antimicrobial agents from coral, algae, and sponges. Analyses involving complex matrices include the consideration of matrix effects during ESI-MS; controlled band-dispersion methods will be used to probe the concentration dependence of matrix effects with unprecedented speed and efficiency.Given the routine use of ESI-MS for quantitative and qualitative analysis in the life sciences, the proposed research has a broad technical impact, generating a better understanding of the analytical capabilities of ESI-MS. The impact of the work is enhanced by Prof. Schug's involvement with a general and highly visible outreach program for K-12 education (Diversity in Science in the United States (DISCUS)), targeting but not limited to students of limited English proficiency (LEP). The DISCUS program is designed to: 1) increase awareness in K-12 students, teachers, and parents of the need for more scientists in the U.S.; 2) develop and apply pedagogical tools to increase knowledge retention in K-12 science education; and 3) communicate available opportunities and routes to higher education for underrepresented minority groups and LEP students. Visibility of the program is maximized through course instruction, web presence, and participation in state and national fairs and conferences. Students and researchers involved in this work gain expertise in important analytical methods (a highly desirable background in industry) and learn to apply these methods in an interdisciplinary fashion.