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Control experiments and density functional theory studies point to the crucial role of the cooperation between gold and the SPO ligands on the selectivity toward the hydrogenation of the C═O group in benzaldehyde.In this work, two end-charged cyclic peptide nanotubes (CPNTs) embedded in 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine (POPE) were designed to simulate transmembrane ion channels. Density functional theory (DFT) computations at the level of M06-2X/6-31G give different assembling modes of the negatively charged ELWL-CP