3D POISSON-NERNST-PLANCK THEORY

3D 泊松-能斯特-普朗克理论

• 批准号: 6087209
• 负责人: ROB Duncan COALSON
• 金额: $ 13.47万
• 依托单位: UNIVERSITY OF PITTSBURGH AT PITTSBURGH
• 依托单位国家: 美国
• 财政年份: 2000
• 资助国家: 美国
• 起止时间: 2000-04-01 至 2003-03-31
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/6087209
• 关键词: computer simulation; diffusion; electrochemistry; gramicidin; ion transport; lipid bilayer membrane; mathematical model; membrane channels; membrane permeability; molecular dynamics; nicotinic receptors; pore forming protein

Description: (Verbatim from the applicant's abstract) An efficient method for solving the Poisson-Nernst-Planck (PNP) equations of electrodiffusion for arbitrary three-dimensional pore structures has recently been developed. PNP theory enables computation of ionic currents through biological ion channels that are embedded in lipid bilayer membranes under arbitrary conditions of inside/outside bathing solution concentrations and applied electrical potentials. This proposal presents plans to further develop PNP theory (e.g., when the permeant ion size is significant compared to pore dimensions), to speed-up the computer algorithm that is used to solve the PNP equations, and, especially, to apply the method to a variety of biological systems including gramicidin, several porins, and the nicotinic acetylcholine receptor. Biological ion channels play a fundamental role in physiological processes such as regulation of chemical concentrations, muscle contraction and signal transduction. The work proposed here will contribute to understanding of ion permeation through open channels, which is a critical aspect of the overall function of these devices.

描述：（逐字研究申请人的摘要）是一种有效的方法 求解电源的泊松 - 尼尔斯特省（PNP）方程 最近已经开发了任意的三维孔结构。 PNP 理论可以通过生物离子通道计算离子电流 在任意条件下的脂质双层膜中嵌入 内部/外部沐浴溶液浓度和施加电气 潜力。该提案提出了计划进一步发展PNP理论的计划（例如 与孔隙尺寸相比，当渗透离子大小显着时） 加快用于求解PNP方程的计算机算法，以及 特别是，将方法应用于各种生物系统 gramicidin，几个孔蛋白和烟碱乙酰胆碱受体。 生物离子通道在生理过程中起着基本作用 作为化学浓度，肌肉收缩和信号的调节 转导。这里提出的工作将有助于理解离子 通过开放渠道渗透，这是整体的关键方面 这些设备的功能。