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Description

Hao C, Shao R, Raju U, Fang B, Swisher SG , Pataer A

Computational Details Validation of the PDDG-PM3 QM potential For the QM/MM simulations of afatinib reaction with EGFR, the QM region included the entire inhibitor and the side chain of Cys797 with the C as the boundary atom (a total of 65 atoms, Figure 2b)

However, all the aforementioned drugs or ingredients have varying degrees of side effects, which can not only impact therapeutic efficacy but also lead to adverse reactions within the human body