MODELING HYDROPHOBIC & HYDROPHILIC INTERACTIONS

分子建模正在迅速成为一个重要的工具， 化学和生物化学。 目前，有用的 力场，以及友好的分子力学和分子 动态程序提供给新手，并及时这些 方法在计算机辅助设计中应发挥重要作用 分子设计（CAMD）。 蛋白质折叠和膜的形成，以及其他的， 主要取决于水分子之间的相互作用 以及链分子上的化学基团。 它正在成为 简单明了的固定电荷二体静电水 已经在生物学模拟和 CAMD忽略了重要的影响，可能高估了溶剂 在接触对上分离疏水对。 这些模型 也不能准确描述离子水合作用。 这项建议的主要目的是制定一个准确的 水的势模型，包括多体弥散 相互作用和电感应效应。 我们的目标是 能够模拟水的界面性质，疏水 效果，离子水合准确地与一个自洽 潜力模型 通过将色散振荡器植入 水分子和处理这些振荡器的现代路径 积分方法，我们建议设计一个模型，将是有用的 用于生物模拟。 该模型包含所有 当前两体静电场中遗漏的重要效应 在模拟中经常使用的模型。 有了这个新模型，我们 建议研究疏水聚集、水诱导链 折叠胶束的形成和离子的溶剂化。 这项研究将提供新的方法， 用于生物模拟的算法。

Molecular modeling is fast becoming an important tool in chemistry and biochemistry. Presently there are useful forcefields, and friendly molecular mechanics and molecular dynamics programs available to the novice, and in time these methods should play a very important role in computer aided molecular design (CAMD). Protein folding and membrane formation, among other things, depend crucially on how water molecules interact with each other and with chemical groups on chain molecules. It is becoming clear that the simple fixed charge two-body electrostatic water potential models already in use in biological simulations and in CAMD ignore important effects, and may overestimate solvent separated hydrophobic pairs over contact pairs. These models also cannot describe ion hydration accurately. The main objective of this proposal is to devise an accurate potential model for water, one that includes many-body dispersion interactions and electrical induction effects. The goal is to be able to model interfacial properties of water, the hydrophobic effect, and ionic hydration accurately with one self-consistent potential model. By implanting dispersion oscillators in the water molecules and treating these oscillators by modern path integral methods we propose to devise a model that will be useful for biological simulations. This model contains all of the important effects left out in current two-body electrostatic models routinely used in simulations. With this new model we propose to study hydrophobic aggregation, water induced chain folding micelle formation, and the solvation of ions. The proposed research will provide new methods and algorithms for use in biological simulations.