【摘要】 用自由能微扰方法(FEP)计算了2种hydroxamate类的抑制剂和MMP-2的相对结合自由能,自由能计算采用了慢增长(Slow Growth)和固定窗口增长(Fixed Width Window Growth)2种方法,并且在每次计算中都采用了双向采样(double-wide sampling)的策略,2种方法计算得到的相对结合自由能都能和实验值很好地符合。更多还原

【Abstract】 Molecular dynamics (MD) and free energy perturbation (FEP) studies were carried out on two enzyme-inhibitor complex of human Matrix Metalloproteinase-3 to obtain energy preference of the two inhibitors. Both Slow Growth method and Fixed Width Window Growth method with double-wide sampling were used in our simulations, it reproduced the structure feature well and the calculated relative free energy made a good agreement with experimental result.更多还原