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. 2022 Jul 26;7(31):27755–27768. doi: 10.1021/acsomega.2c03942

Figure 5.

Figure 5

Structures of the zwitterionic Leu-EnK obtained by (i) the X-ray diffractions (LENKPH11 from ref (7) and GEWWAG from ref (8)) and (ii) the MD simulations (MD-AA3 from ref (53)), which were 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.