CAREER: Computational Studies of Water Dynamics at DNA Interfaces

圣母大学的Steven Corcelli得到了理论与计算化学项目的CAREER奖的支持，他开展了一项研究，开发了用于表征DNA界面水动力学的计算方法。虽然已经确定水合作用对生物分子的稳定性和功能至关重要，但水合作用在变构调节、折叠、反应机制和分子识别等重要生物过程中发挥的积极作用尚不完全清楚。Corcelli的项目正在进行两项互补的研究，以阐明限制在DNA主要凹槽和次要凹槽中的水在多大程度上表现出与主体不同的动力学。在第一个项目中，香豆素102在DNA链的不同位置被计算。在第二个项目中，新型红外探针n -腈-脱氧尿嘧啶和n -腈-脱氧鸟苷有望在模拟DNA环境中揭示水动力学信息。这项工作对我们对生物系统中的水的理解产生了广泛的影响，并且通过Corcelli针对化学学生开发的特殊数学方法课程产生了广泛的影响。

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.