STATISTICAL MECHANICS OF AMPHIPHILES IN SOLUTION

本研究主要是针对生物柴油的开发和应用， 两亲分子组装的统计力学理论 溶液 疏水性与非疏水性之间竞争的基本分析 这些系统中的亲水效应似乎是理解 生物化学现象 将考虑两大类系统： 胶束和蛋白质。 对于前者，目标是开始 相对现实的分子间势模型，并达到 合理简单的热力学和结构的理论预测 水性表面活性剂组件的性质。 对于后者，目标 是为虚拟世界提供一个系统的和实际的微观基础， 键公式和蛋白质建模的相关简化。 最近 液态理论的进展现在已经实现了这些现实的目标。 新 RISM积分方程理论的扩展提供了实用的， 用于确定溶剂诱导的相互作用的精确方法 组成表面活性剂分子或多肽链的基本基团。 有了这些相互作用，剩下的统计机械 与两亲物的组装或构象有关的计算可以 借助最近发展起来的场论方法进行 包括费曼的极化子理论的推广， 重正化群方法

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.