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. 2003 Jun;84(6):3547–3563. doi: 10.1016/S0006-3495(03)75088-7

FIGURE 12.

FIGURE 12

Number of the hydrogen-bonding interactions between α-APA and Wat 1 and Wat 2 verses SMD simulation time. (A)–(D) represent the hydrogen bonding interactions between atoms N11, O4, N14, and O15 of α-APA with Wat 1 and Wat 2, respectively. The hydrogen-bonding interactions of α-APA with Wat 1 and Wat 2 are highlighted in gray and light gray, respectively. Before 1150 ps, Wat 1 forms hydrogen bond with N14 atom of α-APA. Between 1150 and 1260 ps, when α-APA passes through the entrance, Wat 2 replaces Wat 1 to form several hydrogen bonds with O4, N14, and N11 atoms of α-APA.