CAREER: Computational Studies of Water Dynamics at DNA Interfaces

职业：DNA 界面水动力学的计算研究

• 批准号: 0845736
• 负责人: Steven Corcelli
• 金额: $ 51.23万
• 依托单位: University of Notre Dame
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2009
• 资助国家: 美国
• 起止时间: 2009-02-01 至 2015-01-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0845736&HistoricalAwards=false
• 关键词: CAREER; Computational; Studies; Water; Dynamics

Steven Corcelli of the University of Notre Dame is supported by a CAREER award from the Theoretical and Computational Chemistry program to carry out research to develop computational methods for the characterization of water dynamics at DNA interfaces. While it is established that hydration is essential to the stability and function of biomolecules, its role as an active player in important biological processes, such as allosteric regulation, folding, reaction mechanisms and molecular recognition is not fully understood. Two complementary studies are being carried out in Corcelli's program to elucidate the extent to which water confined in the major and minor grooves of DNA exhibits dynamics that are different from the bulk. In the first project, Coumarin 102 is being computed in DNA at various positions within the strand. In the second project, novel infrared probes, N-nitrile-deoxyuridine and N-nitrile-deoxyguanosine expected to reveal information about water dynamics are being studied in a simulated DNA environment.The work is having a broad impact on our understanding of water in biological systems as well as through the development by Corcelli of a special mathematical methods course aimed at Chemistry students.

圣母大学的Steven Corcelli获得了理论和计算化学计划的CAREER奖的支持，以开展研究，开发用于表征DNA界面水动力学的计算方法。虽然已经确定水合作用对于生物分子的稳定性和功能是必不可少的，但其作为重要生物过程（例如变构调节、折叠、反应机制和分子识别）中的活性参与者的作用尚未完全理解。 两个互补的研究正在进行中Corcelli的计划，以阐明在多大程度上限制在DNA的主要和次要凹槽水表现出动力学，是从散装不同。 在第一个项目中，香豆素102被计算在DNA链内的不同位置。 在第二个项目中，正在模拟DNA环境中研究新型红外探针，N-腈-脱氧尿苷和N-腈-脱氧鸟苷，这些探针有望揭示水动力学的信息。这项工作对我们理解生物系统中的水产生了广泛的影响，并通过Corcelli针对化学专业学生开发的特殊数学方法课程产生了广泛的影响。