文献类型：期刊文献

中文题名：基团贡献法分子设计研究的进展

英文题名：Progress in Computer-Aided Molecular Design Based on Group Contribution Method

作者：盛卫心[1];戎宗明[1];英徐根[1]

机构：[1]华东理工大学化学系,上海200237

年份：2007

卷号：24

期号：5

起止页码：457

中文期刊名：化学工业与工程

外文期刊名：Chemical Industry and Engineering

收录：CSTPCD

语种：中文

中文关键词：基团贡献;分子设计;物理性能

外文关键词：group contribution ; molecular design ; physical properties

摘要：利用基团贡献法可预测化合物的性质,还能用于化合物的计算机辅助分子设计(CAMD)。本文论述了基于基团贡献法CAMD的基本原理,以及在溶剂和聚合物等领域分子设计的应用,对分子设计的计算方法也作了简单的介绍。随着绿色溶剂和新型聚合物材料需求的增加,基团贡献法CAMD将大有应用前景。
Group contribution method can be used not only to estimate the properties of compounds, but also in computer-aided molecular design （CAMD）. The principle of the CAMD based on group contribution method and its applications in solvents and polymers design were described in detail. And the methodology used in CAMD was also introduced. With the increase of the demand for green solvents and new polymers, the CAMD based on group contribution method will apply widely in these fields.