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. Author manuscript; available in PMC: 2016 Apr 19.
Published in final edited form as: Phys Chem Chem Phys. 2014 Jul 28;16(28):14368–14377. doi: 10.1039/c4cp00908h

Figure 4.

Figure 4

Overlay of DFTB2 and B3LYP/6-31G* optimized structures (yellow) for several β-peptides studied in Ref. 87; only the backbone is shown for clarity. The backbone RMSD varies between 0.17 and 0.37 Å. Also shown on the far right is the overlay of DFTB2 structures with (green) and without including the empirical dispersion for one β-peptide sequence; the backbone RMSD is 1.0 Å. See text and Ref.87 for the discussion of dispersion effects.