NSF Young Investigator: Gas-Phase Host-Guest Chemistry and Detection of Antibiotics

本研究将从两个方面进行研究：（1）主-客关系 气相化学和（2）激光 抗生素的解吸/选择性离子-分子反应。 在第一个题目中，无溶剂的各种方面 将研究模型系统的主-客体化学 通过应用质谱技术。模型 系统包括尺寸选择性主机阵列（即， 冠醚和相关的大环和无环类似物） 和客人（即，各种金属离子、卤素离子，或 铵离子）。大环主体-客体复合物将是 在气相中通过双分子反应形成，然后 它们的结构和结合能将通过 碰撞诱导解离技术在第二 激光解吸/选择性离子-分子反应 四极离子阱中的方法将被开发用于 抗生素，尤其是那些活性 由金属离子结合控制。通过使用 选择性双分子反应，化学改性 感兴趣的生物分子，结构细节将被 基于修饰的分子如何解离获得， 如果分子经历结构特异性反应。 %%% 有机动力学计划的这笔赠款支持 Jennifer S教授的研究。Brodbelt在大学 德克萨斯州奥斯汀主体分子与 客体分子或离子，这对于理解 许多生物过程，将在气相中进行研究。 这将允许对约束力进行评估 在没有溶剂贡献的情况下，通过 这意味着，这种分子识别的主要力量 将被演绎。在另一个项目中， 开发了抗生素分子，特别是 其活动由金属的结合决定的那些 离子。表征将在气相中进行 使用质谱仪和特殊技术。

Two areas of research will be pursued: (1) Host-guest chemistry in the gas-phase and (2) Laser desorption/selective ion-molecule reactions of antibiotics. In the first topic, a variety of aspects of solvent-free host-guest chemistry of model systems will be investigated by application of mass spectrometric techniques. The model systems include an array of size-selective hosts (i.e., crown ethers and related macrocycles and acyclic analogs) and guests (i.e., various metal ions, halide ions, or ammonium ions). The macrocyclic host-guest complexes will be formed via bimolecular reactions in the gas-phase, then their structures and binding energies will be evaluated by collision-induced dissociation techniques. In the second topic, laser desorption/selective ion-molecule reaction methodology in a quadrapole ion trap will be developed for antibiotics, especially those whose activities are controlled by metal ion binding. Through the use of selective bimolecular reactions that chemically modify the biological molecules of interest, structural details will be obtained based on how the modified molecules dissociate and if the molecules undergo structurally-specific reactions. %%% This grant from the Organic Dynamics Program supports the research of Professor Jennifer S. Brodbelt at the University of Texas, Austin. Complexation between a host molecule and a guest molecule or ion, which is important to understanding many biological processes, will be studied in the gas-phase. This will allow for an evaluation of the binding forces between the host and guest without solvent contributions. By this means, the primary forces in this molecular recognition will be deduced. In another project, techniques will be developed to characterized antibiotic molecules, especially those whose activities are determined by binding of metal ions. The characterization will be done in the gas-phase with the use of a mass spectrometer and special techniques.