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: 3875840
• 负责人: A 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/3875840
• 关键词: chemical bond; chemical reaction; computer simulation; conformation; density; diffusion; fluorescence microscopy; fluorimetry; macromolecule; mathematical model; membrane proteins; molecular dynamics; nuclear magnetic resonance spectroscopy; protein structure; quantum chemistry; relaxation spectrometry; thermodynamics

A dynamical mean field theory has been developed for the frequency dependence of the modulation and phase angle that are monitored in frequency domain fluorometric studies of diffusion-influenced fluorescence quenching. Ibis theory is simple to implement and should prove useful in analyzing frequency domain fluorometric data. While most bimolecular chemical reactions are reversible previous theoretical work has focused on understanding the role of diffusion on irreversible reactions. We have formulated a computationally viable and unified theory of reversible diffusion influenced geminate and pseudo-first-order reactions. Our formalism can handle arbitrary initial concentrations of reactants and in each case the equilibrium limit is correctly predicted at long times. The kinetics of a unimolecular reaction is conventionally described by solving the familiar rate equations. The validity of this macroscopic description has been investigated in a framework of a microscopic model by numerically solving the Langevin equation for a particle moving on a listable potential as a function of the activation energy and the friction. Finally, the model-free approach to the interpretation of NMR relaxation in proteins has been generalized to incorporate both slow and fast internal motions. The resulting formalism was applied to experimental data to quantitate the time scales and amplitudes of motions of NH bonds in proteins.

为频率开发了动态平均场理论 监测的调制和相角的依赖性 频域的荧光计量学研究受扩散影响的荧光 淬火。宜必思的理论很容易实施，应该在 分析频域荧光测定数据。而最多分子 化学反应是可逆的先前理论工作的重点是 了解扩散对不可逆反应的作用。我们有 制定了可逆的计算可行和统一理论 扩散影响了Geminate和伪一阶反应。我们的 形式主义可以处理反应物的任意初始浓度和 每种情况都可以长时间正确预测平衡极限。这 通常通过求解单分子反应的动力学来描述 熟悉的速率方程。此宏观描述的有效性 已经通过数值在微观模型的框架中研究了 解决langevin方程的粒子在可列出的电势上移动的粒子 作为激活能和摩擦的函数。最后， 无模型的方法来解释蛋白质中NMR松弛的解释 被概括以纳入缓慢和快速的内部运动。这 将导致的形式主义应用于实验数据以量化时间 蛋白质中NH键运动的尺度和幅度。