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 。
Moreover,the statistic results of the thermodynamic quantity for ideal gas obtained as well.
在此基础上 ,给出了理想气体热力学量的统计结