Cartesian_ddG(使用opt-nov15函数)比ddg_monomer最佳Protocol(row16)要快上10倍有余。并且Cartesian_ddG预测∆∆G与实验∆∆G的皮尔森相关性从0.703升至0.743。 2 Cartesian_ddG的使用方法 Cartesian_ddG可以计算单体蛋白内部、蛋白-蛋白/多肽/DNA复合物以及蛋白-小分子复合物之间的ddG。 2.1 Protein-Protein/...
Rosetta_ddG_calculations.ipynb Created using Colaboratory Feb 7, 2024 Repository files navigation README Notebooks with Rosetta and Pyrosetta applications NotebookKeywords Protein mutational free energy (ΔΔG) prediction: Application to Rep68 origin binding domainfree energy calculation, cartesian_ddG, Fas...