Skip to main content
. 2021 Mar 31;11(12):5713–5727. doi: 10.7150/thno.55250

Figure 3.

Figure 3

Molecular dynamics (MD) simulations of the CTX/DAS coassembled system. (A) Snapshots of the CTX/DAS aggregates show the self-assembly process after 10, 20, and 50 ns production simulations. (B) Typical non-covalent interactions between drugs: (i) and (ii) π-π stacking interactions endowed by the aromatic groups of the DAS molecules; (iii) amide N-H…O hydrogen bond; (iv) and (v) C-H … π and N-H … π interactions, respectively; and van der Waals interactions (not shown). CTX and DAS agents are colored in blue and orange, respectively.