THEORETICAL STUDIES ON THE DYNAMIC ASPECTS OF MACROMOLECULAR FUNCTION

大分子功能动力学方面的理论研究

• 批准号: 6289747
• 负责人: Attila Szabo
• 金额: --
• 依托单位: NATIONAL INSTITUTE OF DIABETES AND DIGESTIVE AND KIDNEY DISEASES
• 依托单位国家: 美国
• 资助国家: 美国
• 起止时间: 至
• 项目状态: 未结题
• 来源: https://reporter.nih.gov/project-details/6289747
• 关键词: chemical association; chemical kinetics; chemical models; chemical structure function; computer simulation; conformation; diffusion; ligands; macromolecule; mathematical model; molecular dynamics; nuclear magnetic resonance spectroscopy; photochemistry; proteins; thermodynamics

In this reporting period, papers dealing with the following projects appeared in print: (1) Theory of single molecule fluorescence spectroscopy of two state systems, (2) first passage time in phase space for the strong collision model, (3) Kramers like turnover of the rates of activation less processes. Only the first project will be briefly described here. Recent technological advances have made it possible to study the behavior of single molecules in solution using a variety of techniques including single molecule spectroscopy. Since such experiments, unlike those performed on bulk systems, lead to results that fluctuate, they require novel kinds of theories for their interpretation. In our first piece of work in this new area, we derived an analytic expression for the probability distribution of the amplitudes of the exponentials in the fluorescence decay observed in experiments of finite duration involving single DNA and RNA molecules. This result allows one to extract the rates of conformational changes from such experiments. Since bulk experiments are determined only by the equilibrium populations of the different conformers, single molecule experiments, when properly analyzed, lead to new kinds of information( e.g. the rates of conformational changes). - single molecule spectroscopy, fluorescence, rate processes

在本报告所述期间，发表了涉及以下项目的论文：（1）双态系统的单分子荧光光谱理论，（2）强碰撞模型在相空间中的首次通过时间，（3）Kramers等活化过程速率的周转率。这里只简单介绍第一个项目。最近的技术进步使得使用包括单分子光谱学在内的各种技术来研究溶液中单分子的行为成为可能。由于这些实验与在体系统上进行的实验不同，导致结果波动，因此需要新的理论来解释它们。在这个新领域的第一项工作中，我们推导出了在涉及单个DNA和RNA分子的有限持续时间实验中观察到的荧光衰减中指数振幅的概率分布的解析表达式。这一结果使人们能够从这些实验中提取构象变化的速率。由于批量实验仅由不同构象异构体的平衡群体决定，因此当适当分析时，单分子实验会导致新的信息类型（例如构象变化的速率）。- 单分子光谱，荧光，速率过程