Figure 3: Numbers of stationary points of the PBE+vdW potential-energy surface (PES) at the ‘tight’/tier-2 level of accuracy that were found for the different a) uncapped amino acids or b) dipeptides in isolation (‘bare’) or with a Ca2+ cation. | Scientific Data

Figure 3: Numbers of stationary points of the PBE+vdW potential-energy surface (PES) at the ‘tight’/tier-2 level of accuracy that were found for the different a) uncapped amino acids or b) dipeptides in isolation (‘bare’) or with a Ca2+ cation.

From: First-principles data set of 45,892 isolated and cation-coordinated conformers of 20 proteinogenic amino acids

Figure 3

Blue segments of the bars and blue shaded numbers give the number of stationary points (‘conformers’) located in Step 2 of the search procedure detailed in Fig. 2. Red bar segments and red shading highlight the number of conformers that were additionally found during Step 3 of the search. The total number of conformers found for each system is the sum of the numbers found in steps two and steps three.

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