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Beilstein J. Org. Chem. 2014, 10, 2789–2799, doi:10.3762/bjoc.10.296
Graphical Abstract
Figure 1: Chemical structure of fisetin with the definition of the A- and B-rings (chromone and phenyl subuni...
Figure 2: (A) Chemical structure of β-CD and (B) its truncated cone shape.
Figure 3: Docked structures of the four possible inclusion complexes between fisetin and β-CD, where their pe...
Figure 4: RMSD plots of all atoms in inclusion complex (black), β-CD (dark grey) and fisetin (light grey) for...
Figure 5: Distance between the centers of gravity of each fisetin ring (A/B) and β-CD along the simulation ti...
Figure 6: Radial distribution function (RDF) of oxygen atom of water molecules around the heteroatoms of fise...
Figure 7: Comparison between QM and MM energies (∆EQM and ∆EMM) per the same set of 100 MD snapshots in the t...