摘要
采用分子模拟研究了二聚炔雌醇分子钳（1～3）与D-和L-苯丙氨酸甲酯的相互作用，比较了形成配合物前后分子钳的结构变化以及与手性苯丙氨基酸甲酯相互作用能大小，其计算结果与实验结果一致。理论研究表明主客体分子间存在着的空间匹配、Van der Waals作用力和静电作用是分子识别的推动力，这为认识和预测分子钳的手性识别能力提供了理论依据。
Molecular modeling was employed to elucidate the interaction between molecular tweezers （ 1 - 3 ） and D- （L-） Phe-OMe. The optimized geometrical parameters and interaction energies were estimated, and the predicated behavior was in good agreement with experimental results. The theoretical study suggested that Van der Waals interaction and the multiple π-π stacking, may be the main driving forces in molecular recognition. The size/shape-fit and geometrical complementary relationship between the receptor and the substrate play an important role in the inclusion complexation of amino acid methyl esters with receptors 1 - 3.
出处
《化学研究与应用》
CAS
CSCD
北大核心
2008年第4期386-390,共5页
Chemical Research and Application
基金
教育部博士点基金(20060610047)资助项目
关键词
炔雌醇
分子钳
手性识别
分子模拟
Ethynylestradiol
molecular tweezers
chiral reeognition
molecular modeling.
