Starting from the CMD-opened P-loop conformation system, (Figure ). For Lig-01 (7JIV) (orange), C-01 showed the longest residence time of 86 ns found. This could also be due to the relatively low affinity of 6.4 ± 0.6 µM (table (1)). When considering the total interaction energy for the ligand, C-04 showed the lowest interaction energy of -80 (kcal/mol). For Lig-02