binding free energy

基本解释

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。
A novel empirical free energy function and a computationally more effect algorithm are applied to 21 protein complexes to predict the free energies of binding.
本文发展了一种合理的经验能量函数和结合自由能算法，并应用到21个蛋白质复合物的结合自由能预测上。
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。