STRUCTURAL CHARACTERIZATION OF PEPTOIDS

我们正在使用分子建模和图形工具，地址为 计算机图形实验室，以补充我们对 多N-取代甘氨酸分子的结构和动力学 类肽(1-3)。类肽是一类新型的结构杂多聚合物。 它们类似于多肽，但缺乏形成 氢键网络。我们一直在合成和 表征这些分子的结构和功能特性 分子与弗雷德·科恩教授和生物有机 ChIron Corp.的化学小组使用生物物理技术，如 圆二色谱、差示扫描量热法和核磁共振 已经发现某些类肽序列会自我组装成重复序列 二次结构。我是为了更好地理解构象 订购类胡椒，我们一直强烈依赖于各种 建模技术。这些学科包括分子力学和量子力学。 我们用来预测低能构象的力学计算 一大堆类胡椒。CGL设施对于进行和 检查这些计算的结果。此外，我们还将使用 用于可视化和解释的分子图形包 用X-射线结晶学和X射线衍射法获得的三维结构 溶液核磁共振结构，如果和当这些变得可用时。

We are using the molecular modelling and graphics facilities at the Computer Graphics Laboratory to complement our research into the structure and dynamics of poly-N-substituted glycine molecules, or peptoids (1-3). Peptoids are a new class of structured heteropolymer. They are similar to peptides, but lack the capability of forming a hydrogen-bonding network. We have been synthesizing and characterizing the structural and functional properties of these molecules in collaboration with Prof. Fred Cohen and the Bio-Organic Chemistry group at Chiron Corp. Using biophysical techniques such as circular dichroism, differential scanning calorimetry, and NMR, we have found that certain peptoid sequences self-assemble into repeating secondary structures. I order to better understand the conformational ordering of peptoids, we have been strongly reliant on a variety of modelling techniques. These include molecular mechanics and quantum mechanics calculations we have used to predict low energy conformers of peptoids. The CGL facilities are important for conducting and examining the results of these calculations. In addition, we will use molecular graphics packages to visualize and interpret three-dimensional structures obtained by X-ray crystallography and solution NMR structures, if and when these become available.