Studies of macromolecular crowding

大分子拥挤的研究

• 批准号: 7733993
• 负责人: Allen P Minton
• 金额: $ 21.88万
• 依托单位: NATIONAL INSTITUTE OF DIABETES AND DIGESTIVE AND KIDNEY DISEASES
• 依托单位国家: 美国
• 资助国家: 美国
• 起止时间: 至
• 项目状态: 未结题
• 来源: https://reporter.nih.gov/project-details/7733993
• 关键词: Behavior; Biological; Complex; Crowding; Drug Formulations; Elements; Goals; Individual; Liquid substance; Methods; Modeling; Nature; Proteins; Publishing; Solutions; System; Techniques; Theoretical model; Thermodynamics; Time; Tracer; Work; base; improved; macromolecule; molecular dynamics; particle; theories

We are attempting to improve our previously published theoretical models of the effect of macromolecular crowding upon protein associations and isomerizations. Current work focuses on the statistical-thermodynamic formulation of a potential of average force acting between two "tracer" hard particles in a fluid containing an arbitary volume fraction of "crowder" hard particles. This is not an analytically soluble problem, and we are trying a variety of approximate techniques in order to arrive at a robust solution that is not critically dependent upon the nature of the approximations made in the formulation of the model. We plan to compare the results of the theoretical models with the results of Monte Carlo and/or molecular dynamics simulation.

我们正在尝试改进之前发表的关于大分子拥挤对蛋白质缔合和异构化影响的理论模型。 目前的工作重点是在含有任意体积分数的“拥挤”硬颗粒的流体中作用于两个“示踪”硬颗粒之间的平均力的势的统计热力学公式。 这不是一个分析上可解决的问题，我们正在尝试各种近似技术，以便获得稳健的解决方案，该解决方案并不严格依赖于模型公式中近似值的性质。 我们计划将理论模型的结果与蒙特卡罗和/或分子动力学模拟的结果进行比较。