FRAGMENTATION OF SMALL GAS PHASE IONS: THEORY & EXPERIMENT

小气相离子的碎裂：理论

• 批准号: 8361322
• 负责人: MICHAEL L GROSS
• 金额: $ 1.26万
• 依托单位: WASHINGTON UNIVERSITY
• 依托单位国家: 美国
• 财政年份: 2011
• 资助国家: 美国
• 起止时间: 2011-01-01 至 2011-12-31
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/8361322
• 关键词: Area; Biological; Computers; Funding; Gases; Goals; Grant; Ions; Isotope Labeling; Kinetics; Mass Spectrum Analysis; Methods; National Center for Research Resources; Pattern; Phase; Principal Investigator; Process; Reaction; Research; Research Infrastructure; Resources; Source; Structure; United States National Institutes of Health; Work; biomedical resource; cost; density; interest; research study; small molecule; theories; tool

This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. Primary support for the subproject and the subproject's principal investigator may have been provided by other sources, including other NIH sources. The Total Cost listed for the subproject likely represents the estimated amount of Center infrastructure utilized by the subproject, not direct funding provided by the NCRR grant to the subproject or subproject staff. 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.

这个子项目是利用资源的许多研究子项目之一。 由NIH/NCRR资助的中心拨款提供。对子项目的主要支持 子项目的首席调查员可能是由其他来源提供的， 包括美国国立卫生研究院的其他来源。为子项目列出的总成本可能 表示该子项目使用的中心基础设施的估计数量， 不是由NCRR赠款提供给次级项目或次级项目工作人员的直接资金。 用从头算和密度泛函方法对具有生物意义的小离子的离子-分子反应和碎裂机理进行了探索。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，我们设置了一个戴尔计算机的小集群，我们在此周期中对其进行了扩展，专门用于这些计算。当需要时，我们使用MS/MS(离子陷阱，三扇区，四扇区)，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，将理论工作与实验相结合。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。