| 基于MGASA的计算机辅助分子设计 |
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| 引用本文： | 张学岗,张军保,宋静,宋海华. 基于MGASA的计算机辅助分子设计[J]. 化工进展, 2008, 27(12) |
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| 作者姓名： | 张学岗 张军保 宋静 宋海华 |
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| 作者单位： | 天津大学化工学院,天津,300072;天津天大天久科技股份有限公司,天津,300072 |
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| 摘 要： | 采用改进的遗传模拟退火混合优化算法(MGASA),避免了单种算法的缺陷,很好地解决了CAMD中的组合爆炸问题;通过采取新的基团分类方法,可以比较容易地判断分子的完整性和稳定性,从而解决了分子合成问题;采用实际物系对本文提出的方法进行了检验,结果表明本文筛选出来的溶剂适应度普遍高于文献中溶剂,
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| 关 键 词： | 计算机辅助分子设计 遗传模拟退火混合算法 分子合成 |
Computer aided molecular design based on MGASA |
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| ZHANG Xuegang,ZHANG Junbao,SONG Jing,SONG Haihua. Computer aided molecular design based on MGASA[J]. Chemical Industry and Engineering Progress, 2008, 27(12) |
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| Authors: | ZHANG Xuegang ZHANG Junbao SONG Jing SONG Haihua |
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| Abstract: | An improved mixed genetic simulated annealing algorithm(MGASA) was presented,which combined the advantages of GA and SA,and avoided the problem of combination explosion.A new category style was adopted,and the stability and integrity of molecule can be judged easily.That resolved the problem of molecular combination.The results of an example showed that the fitness values were larger than those in literature.The CAMD method in this paper has a high level of accuracy and can be used in practical chemical processes. |
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| Keywords: | computer aided molecular design MGASA synthesis of molecular |
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