高等学校化学学报

高等学校化学学报 ›› 2002, Vol. 23 ›› Issue (6): 1122.

• 研究论文 • 上一篇    下一篇

快速退火演化算法用于取代β-环糊精与氨基酸手性识别研究

夏保云, 蔡文生, 潘忠孝, 邵学广   

  1. 中国科学技术大学化学系, 合肥 230026
  • 收稿日期:2001-04-10 出版日期:2002-06-24 发布日期:2002-06-24
  • 通讯作者: 蔡文生(1965年出生),女,博士,副教授,从事计算机化学研究.E-mail:wscai@ustc.edu.cn E-mail:wscai@ustc.edu.cn
  • 基金资助:

    国家自然科学基金(批准号:29975027);中国科学技术大学青年基金资助

Chiral Recognition Study for the Inclusion Complexes of Amino Acid with β-Cyclodextrin Using a Fast Annealing Evolutionary Algorithm

XIA Bao-Yun, CAI Wen-Sheng, PAN Zhong-Xiao, SHAO Xue-Guang   

  1. Department of Chemistry, University of Science and Technology of China, Hefei 230026, China
  • Received:2001-04-10 Online:2002-06-24 Published:2002-06-24

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摘要： 将快速退火演化算法用于研究单-(β—NH3+)-β-环糊精、全-(—NH3+)-β-环糊精及全-(—SCH2CO2-)-β-环糊精与R/S型乙酰化氨基酸和甲基化氨基酸之间的手性识别.结果表明,以上3种取代环糊精主体化合物对修饰的氨基酸对映体表现出一定的手性识别能力.进一步分析表明,形成此类包结物的主要驱动力来自静电相互作用和范德华相互作用,而静电相互作用对异构体之间的手性选择起决定性作用.

关键词: 取代&beta, -环糊精, 快速退火演化算法, 氨基酸衍生物, 手性识别

Abstract: Chiral recognition of β-amino acid derivatives by charged β-cyclodextrins, mono-NH3+-β-CD, per NH3+-β-CDand per CO2-β-CD, has been studied by using a fast annealing evolutionary algorithm(FAEA) in this paper. The analysis of each energy term shows that the main driving forces of the inclusion complexation are from the electrostatic force and van der Waals forces, and the electrostatic forces are crucial in the enantioselectivity of S/Renantiomers.

Key words: Chagerd β-cyclodextrins, Fast annealing evolutionary algorithm(FAEA), α-Amino acid derivatives, Chiral recognition

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