FRAGMENTATION OF SMALL GAS PHASE IONS: THEORY & EXPERIMENT

小气相离子的碎裂：理论

• 批准号: 7355155
• 负责人: MICHAEL L GROSS
• 金额: $ 0.92万
• 依托单位: WASHINGTON UNIVERSITY
• 依托单位国家: 美国
• 财政年份: 2006
• 资助国家: 美国
• 起止时间: 2006-02-01 至 2007-01-31
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/7355155
• 关键词: FRAGMENTATION; SMALL; GAS; PHASE; IONS

This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. The subproject and investigator (PI) may have received primary funding from another NIH source, and thus could be represented in other CRISP entries. The institution listed is for the Center, which is not necessarily the institution for the investigator. The mechanisms for fragmentation of small ions that have biological significance are being explored by ab initio and density functional methods. The calculations are executed to obtain thermochemical information, structures, and transition states for fragmentation processes, along with ion-molecule reactions of various small molecule ions and their subsequent patterns of fragmentation. To carry out this work, we have set up a small cluster of Dell computers (three dual P3-Xeon processor and one single P3 processor) that are devoted to these calculations. When needed, we couple the theoretical work with experiments using MS/MS (ion trap, three sector), kinetic-energy release, isotope labeling, reactivity correlation, and other tools that are important in mechanism studies. This is a unique area of research for Research Resources in the mass spectrometry area, and our goal is to provide a resource for solving interesting mass spectral fragmentation problems that apply to biological molecules. This effort has yielded a recent publication and another in preparation.

这个子项目是利用由NIH/NCRR资助的中心拨款提供的资源的许多研究子项目之一。子项目和调查员(PI)可能从另一个NIH来源获得了主要资金，因此可能会出现在其他CRISE条目中。列出的机构是针对中心的，而不一定是针对调查员的机构。用从头算和密度泛函方法探索了具有生物意义的小离子碎裂的机制。执行这些计算是为了获得碎裂过程的热化学信息、结构和过渡态，以及各种小分子离子的离子-分子反应及其随后的碎裂模式。为了执行这项工作，我们设置了一个小型戴尔计算机集群(三个双P3-Xeon处理器和一个单P3处理器)，专门用于这些计算。当需要时，我们使用MS/MS(离子陷阱，三个扇区)、动能释放、同位素标记、反应性关联和其他在机理研究中重要的工具，将理论工作与实验结合起来。这是Research Resources在质谱学领域的一个独特研究领域，我们的目标是为解决适用于生物分子的有趣的质谱碎片问题提供资源。这一努力已经产生了最近的一份出版物和另一份正在筹备中的出版物。