The possible binding mode between EGFR and a 4-anilinoqunazoline inhibitor was predicted by using molecular dynamics and MM/PBSA.

采用分子动力学和MM/PBSA相结合的方法预测了表皮生长因子受体和4-苯胺喹 啉类抑制剂的相互作用模式。

youdao

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。

youdao