Homology modeling; molecular docking; Steered molecular dynamics; Inhibitor; Selectivity.

同源模建；分子对接；拉伸分子动力学；抑制剂；选择性。

The main contents include homology modeling, molecular docking, molecular dynamics simulation.

主要包括同源模建、分子对接、分子动力学等的研究。

Based on the primary and secondary structure analysis of PPDK, Three-dimensional structure of PPDK was developed by homology modeling methods.

同时在一二级结构分析的基础上，利用同源建模的方法完成了三维结构的建模。

Based on the primary and secondary structure analysis of TGase, Three-dimensional structure of TGase was developed by homology modeling methods.

同时在一二级结构分析的基础上，利用同源建模的方法完成了三维结构的建模。

The 3d structure of EGFR was constructed using homology modeling, and the complex structures between receptor and ligands were predicted by using molecular mechanics and molecular dynamics.

表皮生长因子受体的三维结构通过同源蛋白模建的方法得到，而抑制剂和靶酶结合复合物结构则通过分子力学和分子动力学结合的方法计算得到。