Cartesian ddG prediction. Contribute to arjan-hada/rosetta development by creating an account on GitHub.
运行ddg计算,打开终端并输入,这么就会开始计算T89A的∆∆G。 cartesian_ddg.linuxgccrelease -s $pdbfile @cartddg_flag -ddg:mut_file T89A.mutfile 2.2 Protein-Ligand复合物的ddG计算 参考:https://github.com/wendao/CAGE-Prox 注: 脚本、计算方法均来源于刘源老师的Github 该模式应用于蛋白和小分子之间...