Theory and Simulation of Local Electroneutrality and Ion Atmospheres in Biological Systems

生物系统中局域电中性和离子气氛的理论与模拟

• 批准号: 10736494
• 负责人: PAUL E SMITH
• 金额: $ 27.57万
• 依托单位: KANSAS STATE UNIVERSITY
• 依托单位国家: 美国
• 财政年份: 2023
• 资助国家: 美国
• 起止时间: 2023-09-01 至 2027-08-31
• 项目状态: 未结题
• 来源: https://reporter.nih.gov/project-details/10736494
• 关键词: Affect; Agreement; Anions; Atmosphere; Behavior; Biophysics; Boltzmann equation; Cations; Cell physiology; Charge; Computer Simulation; Coupled; Crystallization; DNA; DNA-Binding Proteins; DNA-Protein Interaction; Data; Disease; Electrolytes; Experimental Models; Grain; Health; In Vitro; Ionic Strengths; Ions; Knowledge; Lipid Bilayers; Liquid substance; Molecular; Morphologic artifacts; Nature; Osmosis; Osmotic Pressure; Phase; Play; Process; Property; Proteins; Rationalization; Research Personnel; Resolution; Role; Route; Salts; Series; Shapes; Sodium Chloride; Solubility; Solvents; Structure; System; Temperature; Thermodynamics; biological systems; biomacromolecule; biophysical analysis; biophysical techniques; improved; innovation; macromolecule; molecular dynamics; neglect; novel strategies; pressure; simulation; small molecule; theories

Project Summary Ions are ubiquitous in nature and all charged biomolecules subsequently develop an ion atmosphere. Unfortunately, our understanding of ion atmospheres at the atomic level is rather limited, and this severely impacts our ability to determine and rationalize protein-protein and protein-DNA interactions, for example. Here, we propose to use the Kirkwood-Buff theory of solutions, coupled with local electroneutrality constraints, to generate an improved view of the ion atmosphere around a variety of biomolecules. The results generate exact relationships between the distribution of anions and cations around charged biomolecules and provide a way to separate the ion contributions to electroneutrality from those related to the preferential interaction of a salt for a biomolecule. A series of theoretical and computer simulation studies are proposed to achieve the two major aims of the project. Aim 1: To Develop an Improved Description of Ion Atmospheres in Biological Systems. Aim 2: To Determine the Consequences of Local Electroneutrality Requirements. The results from these studies will provide a new view of the structure and extent of ion atmospheres around any biomolecular ion and will improve our interpretation of the results from several biophysical techniques, such as osmotic pressure and ion counting studies. Subsequently, this will impact our understanding of a wide range of systems of importance for the study of many health-related diseases.

项目概要 离子在自然界中无处不在，所有带电生物分子随后都会形成离子气氛。 不幸的是，我们对原子水平上的离子气氛的理解相当有限，这严重影响了 例如，影响我们确定和合理化蛋白质-蛋白质和蛋白质-DNA 相互作用的能力。这里， 我们建议使用 Kirkwood-Buff 解理论，结合局部电中性约束， 生成各种生物分子周围离子气氛的改进视图。结果生成精确的 带电生物分子周围阴离子和阳离子分布之间的关系，并提供一种方法 将离子对电中性的贡献与与盐的优先相互作用相关的贡献分开 生物分子。提出了一系列理论和计算机模拟研究来实现这两个主要目标 项目的。目标 1：改进生物系统中离子气氛的描述。目标 2： 确定当地电中性要求的后果。这些研究的结果将 提供任何生物分子离子周围离子气氛的结构和范围的新视图，并将改善 我们对渗透压和离子计数等多种生物物理技术结果的解释 研究。随后，这将影响我们对对研究具有重要意义的各种系统的理解 许多与健康相关的疾病。