FRAGMENTATION OF SMALL GAS PHASE IONS: THEORY & EXPERIMENT

这个子项目是许多研究子项目中的一个 由NIH/NCRR资助的中心赠款提供的资源。子项目和 研究者（PI）可能从另一个NIH来源获得了主要资金， 因此可以在其他CRISP条目中表示。所列机构为 研究中心，而研究中心不一定是研究者所在的机构。 具有生物学意义的小离子的离子-分子反应和碎裂机制正被从头算和密度泛函方法所探索。 计算的执行，以获得热化学信息，结构，和过渡态的碎裂过程，沿着各种小分子离子的离子-分子反应及其随后的模式的碎裂。为了完成这项工作，我们建立了一个小型的戴尔计算机集群，并在本周期中进行了扩展，专门用于这些计算。 当需要时，我们将理论工作与使用MS/MS（离子阱，三扇区，四扇区），动能释放，同位素标记，反应性相关性以及其他在机制研究中重要的工具的实验相结合。 这是研究资源在质谱领域的一个独特的研究领域，我们的目标是提供一个解决适用于生物分子的有趣的质谱碎片问题的资源。

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 ion-molecule reactions and 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, which we have expanded in this cycle, that are devoted to these calculations. When needed, we couple the theoretical work with experiments using MS/MS (ion trap, three sector, four 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.