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Variations of the geometric parameters of α-APA versus simulation time in the SMD trajectory: (A) distance between N14 and O4, (B) dihedral angle C1-C10-N11-C12, (C) dihedral angle C10-N11-C12-C13, (D) dihedral angle N11-C12-C16-C22, (E) dihedral angle of N11-C12-C13-N14, and (F) dihedral angle of C10-C1-C2-O4. The atomic numbering of α-APA is shown in Fig. 1. Regions I to III denote the three phases in the unbinding process of α-APA from the binding pocket.
