tight-binding molecular dynamics 紧键分子动力学 ; 紧束缚分子动力学
tight binding molecular dynamics model 紧束缚模型
tight binding molecular dynamics simulations 紧束缚分子动力学模型
distance dependent tight-binding molecular dynamics 距离相关的紧束缚分子动力学
Using the tight binding molecular dynamics model (TBMD), Na cluster collision processes have been studied at the different initial conditions.
利用紧束缚模型，通过对不同初始条件下的碱金属团簇的碰撞研究，得到形成大分子团簇的可能性。
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。
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。
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