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: 3940622
• 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/3940622
• 关键词: diffusion; fluorescence polarization; hemoglobin; hemoprotein biosynthesis; macromolecule; mathematical model; microelectrodes; molecular energy level; nuclear magnetic resonance spectroscopy; oligopeptides; pancreatic ribonuclease; polymers; quantum chemistry; thermodynamics; trypsin inhibitors

Gas-phase normal mode analyses, that have been used to study the frequencies and amplitudes of collective motions in macromolecules, have been generalized to the liquid phase where frictional forces play a important role. Within the framework of the Langevin equation, the problem has been reduced to solving an eigenvalue equation involving supermatrix constructed from the force constant and friction matrices and computationally convenient expressions have been obtained for the relevant experimentally accessible correlation functions. Preliminary calculations indicate that this approach provides a viable means of determining the influence of solvent on the dynamics of collective motions in macromolecules. The transient electric birefringence (TEB) of polyelectrolytes such as DNA, reflects not only the rotational motion of the macroions but also the dynamics of the surrounding ion atmosphere. By correctly treating the coupling between the rotational and counterion dynamics, rigorous expressions for the TEB when an external electric fields is turned on, reversed or oscillates were obtained and used to successfully analyze recent experimental data on short DNA restriction fragments. The theory of the current to microelectrodes with band and ring geometries has been developed and applied to the analysis of electrochemical measurements using such devices.

气相正常模式分析，已用于研究 集体运动的频率和振幅 大分子已被推广到液相 摩擦力起着重要作用。 在 Langevin方程，问题已减少到解决 特征值方程涉及由 力常数和摩擦矩阵以及计算 相关的方便表达 实验可访问的相关功能。 初步的 计算表明这种方法提供了可行的手段 确定溶剂对动力学的影响 大分子中的集体运动。 瞬态电气 聚电解质（例如DNA）的双折射（TEB）不反映 仅宏的旋转运动，也只有动力学 周围的离子气氛。 通过正确处理 旋转和反式动力学之间的耦合，严格 当外部电场时TEB的表达式 在上面，获得反向或振荡器，并用于成功 分析有关短DNA限制的最新实验数据 碎片。 电流到微电极的理论 带和环几何形状已开发并应用于 使用此类设备分析电化学测量。