binding free energy

基本解釋

Molecular dynamics simulation and thermodynamic integration method were used to calculate the absolute binding free energy of the protein- ligand complex.
介紹了用分子動力學模擬與熱力學積分法相結合，模擬蛋白質與配體的絕對結合自由能的方法。
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.
本文發(fā)展了一種合理的經(jīng)驗能量函數(shù)和結合自由能算法，并應用到21個蛋白質復合物的結合自由能預測上。
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.
通常熱力學上認為生物分子的穩(wěn)定構象是自由能最低的構象，因此，分子對接的目的就是找到能量最低的構象。