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配体和受体之间的相互作用研究有助于阐明配体的作用机理,为合理药物设计提供线索.新发展的拉伸分子动力学模拟使原来在微秒至秒时间范围内发生的生物化学过程可以在纳秒尺度内进行模拟,从而动态再现目前实验所无法提供的配体与受体的结合或解离过程.文中通过详细介绍拉伸分子动力学方法对石杉碱甲与乙酰胆碱酯酶结合和解离过程以及HIV-1逆转录酶和其非核苷酸类似物抑制剂a-APA解离过程的成功模拟,综述拉伸分子动力学模拟在研究配体和受体相互作用中的应用.
Ligand-receptor interaction studies help to elucidate the mechanism of action of ligands and provide clues for rational drug design.The newly developed tensile molecular dynamics simulation enables organisms that originally occurred in microseconds to seconds The chemical process can be simulated in the nanosecond scale to dynamically reproduce the binding or dissociation process of the ligands and receptors that are not available in the current experiment.This paper introduces the molecular dynamics method for stretching huperzine A and acetylcholinesterase Enzyme binding and dissociation process and the successful simulation of the dissociation process of a-APA of HIV-1 reverse transcriptase and its non-nucleotide analogue inhibitor, review the application of tensile molecular dynamics simulation in the study of the interaction between ligand and receptor .