Comparison of Three Molecular Simulation Approaches for Cyclodextrin-Ibuprofen Complexation

Figure 4

Snapshots of α-CD and IBF complexation by 30 ns MD simulation. (a) 0 ns; (b) 9 ns; (c) 15 ns; (d) 24 ns. (Cyclodextrin molecules were shown as semitransparent for clarity.)

(a)

(b)

(c)

(d)