IONIC DISTRIBUTIONS IN POLYNUCLEOTIDE SOLUTIONS

多核苷酸溶液中的离子分布

• 批准号: 3278222
• 负责人: PETER Jacob ROSSKY
• 金额: $ 12.14万
• 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 1994-04-30
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/3278222
• 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.

生物高分子与其分子间的强相互作用 解决方案的环境对 这些大分子的结构和功能。 这是 特别是高电荷多核苷酸。 然而，在这方面， 无法完全解释溶剂化、静电 相互作用，以及盐环境在 生物聚电解质的建模是最引人注目的 该地区的缺点。 这种环境的两个主要方面 拟议的研究将处理建模问题。 第一、 将进行研究，以提供一个严格的 了解替代方案的能力和局限性 溶剂描述的近似理论方法- 介导的离子相互作用。 第二，必要的信息， 严格测试这些方法对NMR的预测 实验数据将被开发，测试将被 处决了被 为了做到这一点，基准模拟 溶剂介导的模型原子和 水分子离子系统将首先进行， 解决对溶剂模型和模拟的依赖性 程序，如潜在的截断。 结果将提供 需要测试的技术，现在普遍采用的全原子 复杂生物聚合物系统的建模和预测 计算方便的近似理论， 交互. 同样的数据将为评估 NMR自旋弛豫数据的模型，使相关性 该模型对真实的系统可以进行评估，无论是在相对 简单的盐溶液和DNA溶液。 进一步阐明 小离子在DNA溶液中的行为，随机模拟 DNA溶液动力学的研究，特别强调 DNA构象和柔性在决定 在最近的NMR实验中观察到。 这一努力将既 阐明实验数据的信息内容， 提供关于模型相关性的进一步证据。 最后，我们将重点介绍计算的发展和理论 环境对生物聚电解质的作用力。 所描述的研究性能将提供明确的 现有模型的精确度和相关性的界限， 理论方法和划定可行的路线， 处理多核苷酸的溶液环境， 特别是生物聚合物。