用基于线性响应近似的自由能预测方法计算胰蛋白酶和苯酰氨类抑制剂的结合自由能。

Binding affinities of a series of benzamide inhibitors for trypsin were evaluated by molecular dynamics (MD) simulations using a linear response approach.

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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。

The binding affinities of a series of benzamide inhibitors with trypsin were evaluated by molecular dynamics (MD) simulations with a linear response approach.

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介绍了用分子动力学模拟与热力学积分法相结合 ，模拟蛋白质与配体的绝对结合自由能的方法 。

Molecular dynamics simulation and thermodynamic integration method were used to calculate the absolute binding free energy of the protein- ligand complex.

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