Fig. 5: QM/MM MD simulation captures the structure dynamics of the H-bonded TEMPO-indole complex. | Nature Communications

Fig. 5: QM/MM MD simulation captures the structure dynamics of the H-bonded TEMPO-indole complex.

From: Room-temperature dynamic nuclear polarization enhanced NMR spectroscopy of small biological molecules in water

Fig. 5

a The TEMPO-indole complex (QM) is immerse in CCl4 solvent (MM) for the simulation. b, c Both the intermolecular H-bond and the indole ring undergo the structural fluctuations. d Both the H-bond (length and angle) and the radical-solvent distance undergo the dynamic fluctuations. Source data are provided as a Source Data file.

Back to article page