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The top-scoring complex coordinate output file was selected based on the atomic interaction, atomic distance/clashing, binding interface with ligand (xx(lipoyl)lysine) and surface charges in the active site pocket following display of each coordinate in Coot

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Li Y, Chu TS (2017) DFT/TDDFT Study on the Sensing Mechanism of a Fluorescent Probe for Hydrogen Sulfide: Excited State Intramolecular Proton Transfer Coupled Twisted Intramolecular Charge Transfer

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