MODELING HYDROPHOBIC & HYDROPHILIC INTERACTIONS

分子建模正在迅速成为 化学和生物化学。目前有一些有用的 力场，以及友好的分子力学和分子 动力学程序提供给新手，随着时间的推移，这些 方法在计算机辅助设计中应该发挥非常重要的作用 分子设计(CAMD)。 蛋白质折叠和膜形成，以及其他一些东西， 关键取决于水分子之间的相互作用 链分子上有化学基团。它正在成为 明确了简单的固定电荷两体静电水 潜在的模型已经在生物模拟和 CAMD忽略了重要影响，并可能高估了溶剂 分离的疏水对超过接触对。这些型号 也不能准确地描述离子水合作用。 这项提议的主要目的是设计出一种准确的 水的势模型，一个包括多体弥散的模型 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，疏水性 效果，离子水化准确，一自洽 势能模型。通过将色散振荡器植入到 水分子和用现代途径处理这些振荡器 积分方法，我们建议设计一个有用的模型 用于生物模拟。此型号包含所有 当前两体静电遗漏的重要影响 通常在模拟中使用的模型。有了这种新型号，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。 拟议的研究将提供新的方法和 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.