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(dòng)力學(xué)模擬與熱力學(xué)積分法相結(jié)合，模擬蛋白質(zhì)與配體的絕對(duì)結(jié)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(yàn)?zāi)芰亢瘮?shù)和結(jié)合自由能算法，并應(yīng)用到21個(gè)蛋白質(zhì)復(fù)合物的結(jié)合自由能預(yù)測(cè)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(xué)上認(rèn)為生物分子的穩(wěn)定構(gòu)象是自由能最低的構(gòu)象，因此，分子對(duì)接的目的就是找到能量最低的構(gòu)象。