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

Figure 3.

Figure 3

Structures of the neutral Leu-EnK obtained by (i) the search methods with the ECEPP force field (ECEPP3-6 in the present work, MM1 from ref (43), and VG from ref (50)) and (ii) the DFT calculations (J3 from ref (59) and WH2 from ref (62)), which were optimized at the M06-2X/6-31+G(d) level of theory in the gas phase. The relative Gibbs free energy (ΔG in kcal mol–1) at the DSD-PBEP86-D3BJ/def2-TZVP//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.