International Collaboration in Chemistry: Development and Application of Direct Dynamics Simulations for Studying the Fragmentation and Reaction of Biological Molecules

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In this award, funded by the Chemical Structure, Dynamics and Mechanisms (CSDM-A) Program, the Chemical Theory, Models and Computational Methods (CTMC) Program and the Chemical Measurement and Imaging (CMI) Program of the Division of Chemistry, Professor William Hase of Texas Tech University, his French collaborators (funded by the ANR) and Texas Tech University post-doctoral, graduate and undergraduate student researchers are conducting computational studies of the ways that biomolecular ions react in the gas phase. These studies will help to inform scientists who are using mass spectrometry methods to analyze the composition of complicated mixtures of biomolecules ? a ubiquitous problem in the biosciences. Post-doctoral, graduate and undergraduate students working on this project will receive world-class training in computational chemistry, while working with young scientists from France. Prof. William Hase will collaborate with Prof. Riccardo Spezia from CNRS, Laboratoire Analyse et Modelisation pour Biologie et l?Environment. The US and French research groups are conducting a multi-pronged research effort investigating the reactions and dynamics of biomolecules in the gas phase. The two groups will: (1) model tandem mass spectrometry experiments of the fragmentation of peptides, carbohydrates and steroids; (2) model the gas-phase production of biomolecules from precursor species. The young researchers working on this project will receive excellent technical training, and will work alongside some of the best French researchers in this field. The software that is developed in this project will be incorporated into existing software packages that are used by a wide range of researchers.