MOLECULAR MECHANICS STUDIES OF CARBOHYDRATES SALVATION

拟议的项目将涉及分子力学模拟的 简单碳水化合物分子的水溶剂化。 分子动力学 将用于研究碳水化合物溶质对 水的结构和行为以及溶剂水的作用 分子对各种糖的构象偏好。 的 某些特定的糖立体化学对 溶剂结构将是特别感兴趣。 水的作用 溶剂在低能构象之间的构象平衡 在二糖麦芽糖中也将使用分子动力学进行研究， 将采用伞式抽样技术进行蒙特卡罗计算 计算构象转变的平均力势， 这系统. 这些分子作为模型的构象研究， 更大的低聚糖和多糖以类似于 二肽构象与蛋白质构象之间的关系， 这些分子的溶剂化具有医学重要性， 碳水化合物参与许多生物过程， 结合和抗体识别，其中 低聚糖可能是重要的。 由于这些过程通常发生在 在含水环境中，溶剂沃茨对二糖的影响 并且它们的组分单糖是感兴趣的。

The proposed project will involve molecular mechanics simulations of the aqueous solvation of simple carbohydrate molecules. Molecular dynamics will be used to study the effects of carbohydrate solutes upon the structure and behavior of water and the effects which solvent water molecules have upon the conformational preferences of various sugars. The postulated influence of certain specific sugar stereochemistries upon solvent structure will be of particular interest. The role of aqueous solvent in the conformational equilibrium between low energy conformations in the disaccharide maltose will also be studied using molecular dynamics, and Monte Carlo calculations with umbrella sampling techniques will be used to compute the potentials of mean force for conformational transitions in this system. These molecules serve as models for conformational studies of larger oligosaccharides and polysaccharides in a manner analogous to the relationship between the conformations of dipeptides and those of proteins, and solvation of these molecules is of medical importance since carbohydrates are involved in a number of biological processes such as cell binding and antibody recognition in which the conformation of oligosaccharides may be significant. Since these processes usually occur in an aqueous environment, the effects of solvent waters upon disaccharides and their component simple sugars is of interest.