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

化学国际合作：研究生物分子断裂和反应的直接动力学模拟的开发和应用

• 批准号: 1416428
• 负责人: William Hase
• 金额: $ 50.22万
• 依托单位: Texas Tech University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2015
• 资助国家: 美国
• 起止时间: 2015-02-15 至 2018-01-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1416428&HistoricalAwards=false
• 关键词: International; Collaboration; Chemistry; Development; Application

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.

在化学结构、动力学和机理(CSDM-A)计划、化学理论、模型和计算方法(CTMC)计划和化学测量和成像(CMI)计划的资助下，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反应的方式进行计算研究。这些研究将有助于向正在使用质谱学方法分析复杂生物分子混合物组成的科学家提供信息。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级的计算化学培训，同时与来自法国的年轻科学家合作。威廉·哈斯教授将与国家科学研究中心生物学与L环境实验室的里卡多·斯皮齐亚教授合作。美国和法国的研究小组正在进行一项多管齐下的研究，调查生物分子在气相中的反应和动力学。这两个小组将：(1)模拟多肽、碳水化合物和类固醇的串联质谱学实验；(2)模拟从前体物种气相生产生物分子。从事这一项目的年轻研究人员将接受出色的技术培训，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纳入现有的软件包，供广泛的研究人员使用。