STRUCTURAL CHARACTERIZATION OF PEPTOIDS

类肽的结构表征

• 批准号: 6119190
• 负责人: KENT W KIRSHENBAUM
• 金额: $ 0.54万
• 依托单位: UNIVERSITY OF CALIFORNIA, SAN FRANCISCO
• 依托单位国家: 美国
• 财政年份: 1999
• 资助国家: 美国
• 起止时间: 1999-07-01 至 2000-06-30
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/6119190
• 关键词: biological products; biomedical resource; model design /development; proteins

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.

我们正在使用分子建模和图形工具 计算机图形实验室来补充我们的研究 聚-N-取代甘氨酸分子的结构和动力学，或 类肽(1-3)。 类肽是一类新型结构杂聚物。 它们与肽相似，但缺乏形成肽的能力。 氢键网络。 我们一直在综合和 表征这些的结构和功能特性 与 Fred Cohen 教授和 Bio-Organic 合作的分子 Chiron Corp. 的化学小组使用生物物理技术，例如 圆二色性、差示扫描量热法和核磁共振，我们 发现某些类肽序列自组装成重复序列 二级结构。 我为了更好地理解构象 类肽的排序，我们一直强烈依赖于各种 建模技术。 这些包括分子力学和量子力学 我们用来预测低能构象异构体的力学计算 类肽。 CGL 设施对于开展和 检查这些计算的结果。 此外，我们将使用 用于可视化和解释的分子图形软件包 通过X射线晶体学获得的三维结构 溶液 NMR 结构（如果可用）。