binding free energy landscape 能全景图
predicted binding free energy 预测结合自由能
mean Gibbs free binding energy 平均结合自由能
In this paper, the binding free energy between HIV protease and inhibitor is calculated by molecular dynamics simulation with MM-PBSA method.
采用分子动力学模拟和MM - PBSA相结合方法计算了HIV蛋白酶和抑制剂的结合自由能。
Molecular dynamics simulation and thermodynamic integration method were used to calculate the absolute binding free energy of the protein- ligand complex.
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 。
From the view of thermodynamics, native complex is the structure with the lowest binding free energy. Therefore, the aim of docking is to find the conformation with the lowest binding free energy.
通常热力学上认为生物分子的稳定构象是自由能最低的构象，因此，分子对接的目的就是找到能量最低的构象。
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