CAREER: Methods for Enhanced Kinetics: Application to Long-Time Biomolecular Relaxation, Conformational Transitions and Single-Molecular Manipulations

职业：增强动力学方法：在长时间生物分子弛豫、构象转变和单分子操作中的应用

• 批准号: 0918817
• 负责人: Ioan Andricioaei
• 金额: $ 42.21万
• 依托单位: University of California-Irvine
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2008
• 资助国家: 美国
• 起止时间: 2008-07-01 至 2011-02-28
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0918817&HistoricalAwards=false
• 关键词: CAREER; Methods; Enhanced; Kinetics; Application

Ioan Andricioaei of the University of Michigan is supported by a CAREER award from the Theoretical and Computational Chemistry program for research which is developing methods for enhanced kinetics in biomolecular systems. The work is partially supported by the Molecular Biophysics program within the Division of Molecular and Cellular Biosciences in a co-funding arrangement. Andricioaei is developing methods for enhanced calculations of time-correlation functions from single trajectories. Application of these techniques to the NMR relaxation of HIV-1 TAR RNA at short and long time scales is being made. Further work is aimed at developing a family of methods for enhanced sampling of multiple trajectories, at simulating single molecule manipulations numerically and at deriving a potential of mean force to be used in a multi-approach dynamical propagation. The work is having a broad impact on our understanding of fundamental biophysical processes and an additional impact through Andricioaei's involvement in the Michigan Math and Science Scholars program, designed to expose high school students to research.

密歇根大学的Ioan Andricioaei获得了理论与计算化学项目的CAREER奖，他的研究是开发生物分子系统中增强动力学的方法。这项工作部分由分子和细胞生物科学部的分子生物物理学项目共同资助。Andricioaei正在开发从单一轨迹增强时间相关函数计算的方法。目前正在研究将这些技术应用于HIV-1 TAR RNA的短、长时间尺度的核磁共振弛豫。进一步的工作旨在开发一系列方法来增强多轨迹的采样，在数值上模拟单分子操作，并在多路径动态传播中推导用于平均力的势。这项工作对我们对基本生物物理过程的理解产生了广泛的影响，并通过Andricioaei参与密歇根数学和科学学者计划产生了额外的影响，该计划旨在让高中生接触研究。