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Preferred structures of the zwitterionic Leu-EnK optimized at the SMD M06-2X/6-31+G(d) level of theory in water. The relative Gibbs free energy (ΔG in kcal mol–1) at the DSD-PBEP86-D3BJ/def2-TZVP//SMD M06-2X/6-31+G(d) level of theory is shown in parentheses behind each conformation name. For clarity, all nonpolar hydrogen atoms are omitted. All H-bonds are represented by dotted lines with distances in Å.
