STATISTICAL MECHANICS OF AMPHIPHILES IN SOLUTION

溶液中两亲物的统计力学

• 批准号: 3292638
• 负责人: DAVID CHANDLER
• 金额: $ 10.83万
• 依托单位: UNIVERSITY OF CALIFORNIA BERKELEY
• 依托单位国家: 美国
• 财政年份: 1986
• 资助国家: 美国
• 起止时间: 1986-03-01 至 1993-03-31
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/3292638
• 关键词: chemical structure; computer simulation; conformation; mathematical model; micelles; protein structure; proteins; solutions; solvents; statistics /biometry; thermodynamics; water solution

The proposed research is concerned with the development and application of statistical mechanical theories for assemblies of amphiphilic molecules in solution. The fundamental analysis of the competition between hydrophobic and hyprophilic solvation in these systems seems central to understanding biochemical phenomena, and the ultimate goal of the work proposed here is to understand the structure and dynamics of biomolecules. To reach this end, two general classes of systems will be considered: micelles and proteins. For the former, the objective is to begin with relatively realistic intermolecular potential models and to arrive at theoretical predictions of thermodynamic and structural properties of aqueous surfactant assemblies. For the latter, the objective is to derive a systematic microscopic basis for the virtual bond formulation and related simplifications of protein modeling, and to apply such a formulation to study the folding process and ultimate structures of biopolymers in solution. Recent advances in liquid state integral equation theories and their connection with stochastic field theoretic descriptions of solvation, and the current technology of computational devices are all significant, since they allow for the correct molecular formulation of solvent induced and mediated interactions. The proposed research will utilize the methods of field theory along with Monte Carlo and stochastic molecular dynamics computer simulations.

建议的研究涉及到发展和 统计力学理论在汽车装配中的应用 溶液中的两亲分子。对中国经济发展的基本分析 疏水溶剂化和亲水溶剂化之间的竞争 这些系统似乎是理解生化的核心。 现象，这里提出的工作的最终目标是 了解生物分子的结构和动力学。要达到 为此，将考虑两类一般系统： 胶束和蛋白质。对于前者，目标是开始 具有相对真实的分子间势模型， 得出热力学和结构的理论预测 水性表面活性剂组合物的性质。对于后者， 目的是为生物多样性的形成提供系统的微观基础。 蛋白质的虚键形式及其相关简化 建模，并应用这样的公式来研究折叠 生物聚合物在溶液中的过程和最终结构。 液体状态积分方程式理论和方法的最新进展 它们与随机场理论描述的联系 溶剂化和计算设备的当前技术 都是重要的，因为它们允许正确的分子 溶剂诱导和调节相互作用的配方。这个 建议的研究将沿用场论的方法。 用蒙特卡罗和随机分子动力学计算机 模拟。