Figure 3 | Scientific Reports

Figure 3

From: Computational understanding and experimental characterization of twice-as-smart quadruplex ligands as chemical sensors of bacterial nucleotide second messengers

Figure 3

Molecular orbital analyses of the conformations of PyroTASQ.

(A) Determination of the HOMO of two simplified ‘open’ models (left) and two simplified ‘closed’ models (right). (B) Molecular orbital levels of pyrene, guanine, G-quartet and G-quartet/K+ complex. (C,D) Schematic representation of the newly postulated mechanism that explains the turn-on fluorescence properties, that is, the smart nature of PyroTASQ.

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