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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。
This paper introduces several new methods to study the molecular conformation of compounds using computer graphics. This paper mainly introduces the new methods of system search, random search and molecular dynamics simulation, such as simulated quenching and simulated annealing. It provides a reasonable and feasible method for the recognition of the molecular conformation of the receptor and ligand in the design of drug molecules Methods.