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

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

将快速退火演化算法用于研究单 -(β— NH+ 3) -β-环糊精、全 -(— NH+ 3) -β-环糊精及全 -(— SCH2 CO- 2 ) -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 。

Chiral recognition of β amino acid derivatives by charged β cyclodextrins, mono NH + 3 β CD, per NH + 3 β CD and per CO 2 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/R enantiomers.