IONIC DISTRIBUTIONS IN POLYNUCLEOTIDE SOLUTIONS

高电荷的多核苷酸和 形成其环境的离子溶液是一种普遍存在的 现象，对核酸具有广泛的影响， 生物化学 然而，缺乏详细的结构图， 环境和无法正确解释其影响， 大分子的行为仍然是一个主要的障碍， 先进的高分子建模技术。 拟议的研究 结合平行的理论努力，旨在，首先， 的离子环境的定量描述棒状 多核苷酸结构（包括用于多核苷酸结构的详细基础）。 这些离子的实验结构探针的解释 第二，开发和实施 技术能够提供必要的环境反馈， 生物聚合物上的力。 这些研究将主要集中在详细的 明确考虑分子水溶剂的多核苷酸模型 影响，因为已经研究的更简化的模型不足以 详细提供所需信息。 应采用的方法 包括通过蒙特卡罗和随机动力学计算机模拟 算法，以及新的和标准积分的组合 方程技术已被证明可以提供可行的路线， 感兴趣的信息，包括水中的电子相互作用。 这些平行研究的合并将详细说明 多核苷酸环境，并提供了可行和非经验的 将环境与大分子结构偶联的方法， 动力学

The strong mutual interaction between highly charged polynucleotides and the ionic solution that forms their environment is an ubiquitous phenomenon, with a widely appreciated influence on nucleic acid biochemistry. However, the lack of a detailed structural picture of this environment and an inability to properly account for its influence on macromolecular behavior continues to be a major barrier to the rapidly advancing technology of macromolecular modeling. The proposed studies incorporate parallel theoretical efforts aimed at, first, the development of a quantitative description of the ionic environment of rod-like polynucleotide structures (including a detailed basis for the interpretation of experimental structural probes of these ionic distributions) and, second, the development and implementation of techniques capable of providing the necessary feedback of environmental forces on the biopolymer. The studies will focus primarily on detailed polynucleotide models with explicit account of molecular aqueous solvent effects, as more simplified models already studied are insufficiently detailed to provide the required information. The methods to be used include computer simulation via both Monte Carlo and stochastic dynamics algorithms, as well as a combination of both new and standard integral equation techniques that have been shown to provide viable routes to the information of interest, including interionic interactions in water. The merging of these parallel studies will provide a detailed account of the polynucleotide environment and provide feasible and nonempirical methods for coupling the environment with macromolecular structure and dynamics.