【摘要】 简介了几种利用计算机图形技术研究化合物分子构象的新方法。重点介绍了分子力学计算方法中的系统搜索、随机搜索方法和分子动力学计算方法中的模拟淬火、模拟退火等新技术 ,为药物分子设计中受体与配体分子构象的识别提供了合理可行的方法。更多还原

【Abstract】 A new method of conformational analysis is introduced using computer chemical simulation, in which the systematic search, random search of molecular mechanics and annealing simulation, quenching simulation of molecular dynamics are emphasized. In the rational drug molecular design, it can be used to distinguish the molecular conformation of ligand and its acceptor.更多还原