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.

Agency
National Institute of Health (NIH)
Institute
National Center for Research Resources (NCRR)
Type
Biotechnology Resource Grants (P41)
Project #
5P41RR000954-32
Application #
7953875
Study Section
Special Emphasis Panel (ZRG1-BPC-H (40))
Project Start
2009-02-01
Project End
2010-01-31
Budget Start
2009-02-01
Budget End
2010-01-31
Support Year
32
Fiscal Year
2009
Total Cost
$3,495
Indirect Cost
Name
Washington University
Department
Internal Medicine/Medicine
Type
Schools of Medicine
DUNS #
068552207
City
Saint Louis
State
MO
Country
United States
Zip Code
63130
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