MOLECULAR MECHANICS STUDIES OF CARBOHYDRATE SOLVATION

拟议的项目将涉及分子力学模拟 简单碳水化合物分子的水溶液溶剂化。分子动力学 将被用来研究碳水化合物溶质对 水的结构和行为及溶剂水的影响 分子对各种糖的构象偏好有影响。这个 某些特定的糖的立体化学对 溶剂结构将特别令人感兴趣。水的作用 低能构象间构象平衡中的溶剂 二糖中的麦芽糖也将用分子动力学进行研究， 并将使用伞形抽样技术的蒙特卡罗计算 计算构象跃迁的平均力势能 这个系统。这些分子可作为构象研究的模型。 更大的寡糖和多糖的方式类似于 二肽构象与蛋白质构象的关系 这些分子的溶剂化具有重要的医学意义 碳水化合物参与许多生物过程，如细胞 结合和抗体识别，其中构象 低聚糖可能是重要的。因为这些过程通常会发生 在水环境中，溶剂水对二糖的影响 而它们的成分单糖是人们感兴趣的。

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.