STATISTICAL MECHANICS OF AMPHIPHILES IN SOLUTION

拟开展的研究工作主要涉及到该技术的开发和应用。 双亲分子组装的统计力学理论 解决方案。疏水竞争的基本分析 而这些系统中的亲水效应似乎是理解 生化现象。我们将考虑两大类系统： 胶束和蛋白质。对于前者，目标是从一开始 相对真实的分子间势模型，并得出 热力学和结构的合理简单的理论预测 水性表面活性剂组合物的性质。对于后者，目标是 是衍生出系统而又实用的微观基础的虚拟 蛋白质建模的键公式和相关简化。近期 液态理论的进步现在已经实现了这些现实的目标。新的 RISM积分方程式理论的扩展提供了实用和 准确确定溶剂诱导的相互作用的方法 组成表面活性剂分子或多肽链的基团。 有了这些相互作用，剩下的统计机械 与两亲分子的组装或构象有关的计算可以 借助于最近发展起来的场论方法 包括费曼极化子理论的推广，以及 重整化群方法。

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 hydrophilic effect in these systems seems central to understanding biochemical phenomena. 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 reasonably simple theoretical predictions of thermodynamic and structural properties of aqueous surfactant assemblies. For the latter, the objective is to derive a systematic and practical microscopic basis for the virtual bond formulation and related simplications of protein modeling. Recent advances in liquid state theory have now made these realistic goals. New extensions of the RISM integral equation theories provide practical and accurate methods for determining solvent induced interactions between the elementary groups composing surfactant molecules or polypeptide chains. With these interactions in hand, the remaining statistical mechanical calculations involved with the assembly or conformation of amphiphiles can be performed with the aid of recently developed field theory methods including generalizations of Feynman's polaron theory and also the renormalization group method.