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。
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 。
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.
通常热力学上认为生物分子的稳定构象是自由能最低的构象，因此，分子对接的目的就是找到能量最低的构象。
The ground state energy and the binding energy of a bound polaron in Quantum-dot Quantum well structure are calculated, and the free polaron is also studied.
我们数值计算了量子点量子阱结构中的自由极化子和束缚极化子的基态能量以及基态结合能。
For example saturation density, bulk binding energy, symmetry energy coefficient, incompressibility, and the ratio of effective nucleon mass to free nucleon mass at the saturation density.
比如饱和密度，结合能，不可压缩模量，对称能系数，以及饱和密度时的核子有效质量与核子自由质量的比值。
For example saturation density, bulk binding energy, symmetry energy coefficient, incompressibility, and the ratio of effective nucleon mass to free nucleon mass at the saturation density.
比如饱和密度，结合能，不可压缩模量，对称能系数，以及饱和密度时的核子有效质量与核子自由质量的比值。
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