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本文采用基于线性响应近似的自由能预测方法计算了胰蛋白酶和苯酰氨类抑制剂的结合自由能。计算结果表明,3参数和双参数模型的预测能力要明显优于单参数模型。计算得到的抑制剂和受体间的作用模式为基于结构的药物设计提供了重要的信息。
In this paper, free energy prediction method based on linear response approximation was used to calculate the free energy of binding of trypsin and benzamide inhibitors. The calculation results show that the predictive ability of 3-parameter and 2-parameter models is obviously better than that of the single-parameter model. Calculated patterns of interaction between inhibitors and receptors provide important information for structure-based drug design.