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。
The binding affinities of a series of benzamide inhibitors with trypsin were evaluated by molecular dynamics (MD) simulations with a linear response approach.
本文采用基于线性响应近似的自由能预测方法计算了胰蛋白酶和苯酰氨类抑制剂的结合自由能。
Binding affinities of a series of benzamide inhibitors for trypsin were evaluated by molecular dynamics (MD) simulations using a linear response approach.
用基于线性响应近似的自由能预测方法计算胰蛋白酶和苯酰氨类抑制剂的结合自由能。
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 。
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 。
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