ROTATIONAL BARRIERS, MOLECULAR MODELS & STEREOSELECTION

旋转势垒，分子模型

• 批准号: 3293102
• 负责人: KENNETH B WIBERG
• 金额: $ 15.22万
• 依托单位: YALE UNIVERSITY
• 依托单位国家: 美国
• 财政年份: 1986
• 资助国家: 美国
• 起止时间: 1986-12-01 至 1989-11-30
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/3293102
• 关键词: conformation; drug design /synthesis /production; mathematical model; molecular biology; stereochemistry

Problems of conformation and stereoselection are key elements in both the understanding of the role of biologically important compounds, and in the design of their synthesis. Two particularly important components of the overall problem are barriers to rotation adjacent to unsaturated centers, and non-bonded interactions. It is proposed to carry out detailed ab initio molecular orbital calculations dealing with both of the above, to make detailed analyses of the results of the calculations, and then apply the results in developing better procedures for molecular modelling. In addition, the effect of reagents such as H- and H+ on the conformations and rotational barriers will be explored in order to directly attack the problem of stereoselection. In all cases, the computational results will be related to experimental observations, either those already available, or new observations which are suggested by the results of the calculations.

构象和立体选择问题是这两个领域的关键要素。 了解具有重要生物学意义的化合物的作用，并在 设计它们的合成。 其中两个特别重要的组成部分 总体问题是邻近不饱和中心的旋转障碍， 和非键相互作用。 建议开展详细的ab 处理上述两者的从头分子轨道计算， 对计算结果进行详细分析，然后应用 结果开发出更好的分子建模程序。 在 此外，H-和H+等试剂对构象的影响和 将探索旋转障碍，以便直接攻击 立体选择问题。 在所有情况下，计算结果将 与实验观察相关，或者是那些已经可用的，或者 计算结果所暗示的新观察结果。