Fig. 5: Binding modes between 5 and G4. | Nature Communications

Fig. 5: Binding modes between 5 and G4.

From: Switchable bifunctional molecular recognition in water using a pH-responsive Endo-functionalized cavity

Fig. 5

Energy-minimized structures of (a) G4@5a ∙ H+, (b) G4@5a, (c) G4@5b ∙ H+ and (d) G4@5b calculated by DFT calculations (wB97XD/6–311 + G(d) and 6–311 G(d)) with the PCM solution model in water at 298 K. Color codes: carbon, celeste or orange; oxygen, red; nitrogen, blue.

Back to article page