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

该奖项由化学结构、动力学和机理（CSDM-A）项目、化学理论、模型和计算方法（CTMC）项目和化学测量与成像（CMI）项目资助，由德克萨斯理工大学的William Hase教授、他的法国合作者（由ANR资助）和德克萨斯理工大学博士后、研究生和本科生研究人员正在对生物分子离子在气相中的反应方式进行计算研究。这些研究将有助于那些使用质谱法分析复杂生物分子混合物组成的科学家。这是生物科学中普遍存在的问题。参与该项目的博士后、研究生和本科生将接受世界一流的计算化学培训，同时与来自法国的年轻科学家一起工作。William Hase教授将与CNRS的Riccardo Spezia教授合作，实验室分析和建模，生物学等。环境。美国和法国的研究小组正在进行多管齐下的研究工作，调查生物分子在气相中的反应和动力学。两个小组将：(1)建立多肽、碳水化合物和类固醇碎片的串联质谱实验模型；(2)模拟前体生物分子的气相生产。从事该项目的年轻研究人员将接受优秀的技术培训，并将与该领域一些最优秀的法国研究人员一起工作。在这个项目中开发的软件将被整合到现有的软件包中，这些软件包被广泛的研究人员使用。

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.