论文部分内容阅读
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。
The molecular interactions between two molecules of ethynylestradiol (1 ~ 3) and D- and L-phenylalanine methyl ester were studied by molecular simulation. The structural changes of molecular clamp before and after complex formation were compared with that of chiral phenylpropionate Amino acid methyl ester interaction energy size, the calculation results and experimental results. Theoretical studies show that space-matched host-guest molecules exist. Van der Waals forces and electrostatic interactions are the driving forces for molecular recognition. This provides a theoretical basis for understanding and predicting the molecular recognition ability of molecular tweezers.