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.

项目总结