STATISTICAL MECHANICS OF AMPHIPHILES IN SOLUTION

拟议的研究涉及发展和 统计力学理论在装配中的应用 溶液中的两亲分子。 基本面分析 疏水溶剂化和亲脂溶剂化之间的竞争 这些系统似乎是理解生物化学 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。 达成 为此，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， 达到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， 目的是获得系统的微观基础， 蛋白质的虚键公式及其简化 建模，并应用这样的公式来研究折叠 过程和最终结构的生物聚合物在溶液中。 液态积分方程理论与方法的新进展 它们与随机场论描述的联系 溶剂化，以及当前的计算设备技术 都是重要的，因为它们允许正确的分子 溶剂诱导和介导的相互作用的制剂。 的 拟议的研究将利用场论的方法，沿着 用蒙特卡罗和随机分子动力学计算机 模拟

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.