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环糊精的理论计算
  • 期刊名称：Progress In Chemistry
  • 时间：0
  • 页码：803-811
  • 分类：O641.3[理学—物理化学;理学—化学] O636.1[理学—高分子化学;理学—化学]
  • 作者机构：[1]南开大学化学院,天津300071
  • 相关基金：国家自然科学基金项目（No.20835002和20873066）资助
  • 相关项目：复杂基质样品的稳健分析方法研究
作者： 王腾|蔡文生|邵学广|
关键词： 环糊精, 理论计算, 量子化学, 分子动力学, 自由能计算, cyclodextrins, theoretical calculation, quantum chemistry, molecular dynamics simulations, free-energy calculations
中文摘要：

环糊精对超分子化学的发展具有重要意义，其特殊的物理和化学性质已经在实验和理论研究中受到广泛关注。本文对近10年来环糊精的理论计算发展情况进行了综述。重点概述了分子动力学模拟结合自由能计算方法在环糊精识别和自组装行为中的应用，最后展望了环糊精未来的理论计算发展方向。

英文摘要：

Cyclodextrins have played the important roles in the development of supramolecular chemistry. They have been extensively studied both experimentally and theoretically due to their special physical and chemical properties. In this paper, the progress in the theoretical calculations of cyclodextrin chemistry over the past decade is reviewed. In particular, some recent applications of molecular dynamics simulations and free-energy calculations in the investigation of the recognition and assembly behavior of cyclodextrins are emphasized. In addition, the theoretical research trends of cyclodextrins are discussed.

同期刊论文项目
环糊精载体药物输送大规模计算机模拟研究
期刊论文 17 会议论文 3
复杂基质样品的稳健分析方法研究
期刊论文 64
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