IONIC DISTRIBUTIONS IN POLYNUCLEOTIDE SOLUTIONS

多核苷酸溶液中的离子分布

• 批准号: 3278219
• 负责人: PETER Jacob ROSSKY
• 金额: $ 10.71万
• 依托单位: UNIVERSITY OF TEXAS AT AUSTIN
• 依托单位国家: 美国
• 财政年份: 1982
• 资助国家: 美国
• 起止时间: 1982-05-01 至 1993-04-30
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/3278219
• 关键词: DNA; chemical hydration; chemical models; computer simulation; conformation; electron density; intermolecular interaction; ionic strengths; ions; molecular polarity; nuclear magnetic resonance spectroscopy; nucleic acid structure; polynucleotides; solutions; solvents; thermodynamics; water solution

The strong mutual interaction between biopolymers and their solution environment exerts a widely appreciated influence on the structures and function of such macromolecules. This is particularly true of the highly charged polynucleotides. However, the inability to fully account for solvation, electrostatic interactions, and the contribution of a salt environment in the modelling of biopolyelectrolytes is one of the most conspicuous shortcomings in the area. Two major aspects of such environmental modelling will be addressed in the proposed studies. First, studies will be carried out that will provide a rigorous understanding of the abilities and limitations of alternative approximate theoretical approaches for the description of solvent- mediated ionic interactions. Second, the necessary information to rigorously test the predictions of such methods against NMR experimental data will be developed, and the tests will be executed. In order to do this incisively, benchmark simulation studies of solvent-mediated interactions for model atomic and molecular ionic systems in water will first be carried out in order to address the dependence on solvent model and on simulation procedures, such as potential truncation. The results will provide needed tests of the techniques now commonly employed in all-atom modelling of complex biopolymer systems and of the predictions of computationally convenient approximate theories for such interactions. The same data will provide a basis for evaluating NMR spin relaxation data from the models, so that the relevance of the models to real systems can be evaluated, both in relatively simple salt solutions and in DNA solutions. To further elucidate the small ion behavior in DNA solutions, the stochastic simulation of DNA solution dynamics will be pursued, with particular emphasis on the role of DNA conformation and flexibility in determining the observations in recent NMR experiments. This effort will both elucidate the informational content of the experimental data and provide further evidence regarding the relevance of models. Finally, we will focus on the computational development and theory for the environmentally induced forces on biopolyelectrolytes. The performance of the research described will provide well defined bounds on both the precision and relevance of available models and theoretical methods and delineate the viable routes for the treatment of the solution environment of polynucleotides, in particular, and biopolymers, in general.

生物聚合物与其自身的强相互作用 解决方案环境对解决方案产生了广泛的影响 此类大分子的结构和功能。 这是 对于高电荷多核苷酸尤其如此。 然而， 无法充分考虑溶剂化、静电 相互作用以及盐环境的贡献 生物聚电解质的建模是最引人注目的研究之一 领域的缺点。 这种环境的两个主要方面 建模将在拟议的研究中得到解决。 第一的， 将进行研究，提供严格的 了解替代方案的能力和局限性 描述溶剂的近似理论方法 介导的离子相互作用。 二、必要的资料 根据 NMR 严格测试此类方法的预测 将开发实验数据，并进行测试 被执行。 为了更深入地做到这一点，基准模拟 模型原子和溶剂介导的相互作用的研究 水中的分子离子系统首先按顺序进行 解决对溶剂模型和模拟的依赖 程序，例如潜在的截断。 结果将提供 需要对目前全原子中常用的技术进行测试 复杂生物聚合物系统的建模和预测 计算方便的近似理论 互动。 相同的数据将为评估提供基础 来自模型的 NMR 自旋弛豫数据，因此相关性 可以相对地评估真实系统的模型 简单的盐溶液和 DNA 溶液。 为了进一步阐明 DNA 溶液中的小离子行为，随机模拟 DNA溶液动力学将得到研究，特别强调 关于 DNA 构象和灵活性在决定 最近核磁共振实验中的观察结果。 这项努力将既 阐明实验数据的信息内容并 提供有关模型相关性的进一步证据。 最后，我们将重点关注计算发展和理论 用于生物聚电解质上的环境诱导力。 所描述的研究的表现将提供明确的 现有模型的精度和相关性的界限 理论方法并描绘出可行的路线 多核苷酸溶液环境的处理， 特别是生物聚合物。