https://blog.youkuaiyun.com/DaDaLiu18zh-cnhttps://blog.youkuaiyun.com/https://blog.youkuaiyun.com/DaDaLiu18/article/details/140009234https://blog.youkuaiyun.com/DaDaLiu18/article/details/140009234DaDaLiu18Thu, 27 Jun 2024 11:33:56 +0800框中输入：remove solvent，除蛋白结构中的小分子配体：remove organic,Select选择PI3K，点击save, 储存为PI3K_REV.pdb.删掉PI3K蛋白质，edit->delete,导入小分子，与蛋白质导入相同的步骤，同样的进行加氢处理，ligand->input->choose,选择小分子作为ligand。输出小分子，ligand->output->save as 64971.pdbqt,得到小分子的pdbqt格式的文件。同时对扭转键进行检测。]]>https://blog.youkuaiyun.com/DaDaLiu18/article/details/139975659https://blog.youkuaiyun.com/DaDaLiu18/article/details/139975659DaDaLiu18Wed, 26 Jun 2024 08:47:20 +0800https://blog.youkuaiyun.com/DaDaLiu18/article/details/139951678https://blog.youkuaiyun.com/DaDaLiu18/article/details/139951678DaDaLiu18Tue, 25 Jun 2024 10:19:24 +0800