| 邵学广,朱维良,吴海龙,李晓霞,徐筱杰.化学通报,2014,77(7):692-698. |
| 计算(机)化学学科进展(2011-2013) |
| Progress of Chemoinformatics (Computational Chemistry) during 2011~2013 |
| 投稿时间：2014-04-24 修订日期：2014-04-24 |
| DOI： |
| 中文关键词: 理论化学, 计算化学, 计算机化学, 分子模拟, 化学计量学, 数据挖掘, 软件 |
| 英文关键词:Theoretical chemistry, computational chemistry, computer chemistry, molecular simulation, chemometrics, data mining, software |
| 基金项目: |
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| 摘要点击次数: 2954 |
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| 中文摘要: |
| 计算(机)化学已成为化学学科的重要组成部分,在理论计算、分子模拟、数据挖掘以及复杂体系分析中发挥了重要作用。本文总结了近年来化学信息学的研究进展,包括化学信息学方法、软件及数据库技术以及化学信息学在结构、性质、相互作用、反应机理,蛋白质及功能材料的性能研究,复杂体系化学数据分析中的应用。共引用参考文献78篇。 |
| 英文摘要: |
| Computational and/or computer chemistry is an important branch of chemistry, and has played an important role in theoretical chemistry, molecular simulation, chemical data mining and practical analysis of complex samples. Recent advances are reviewed in this paper, including the development of method, software and databases, and the applications in analysis of chemical structures, properties, interactions, reaction mechanism, studies of protein and function materials, and resolution of the analytical data of multicomponent chemical systems. Seventy-eight references were cited. |
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