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. 1999 Aug 17;96(17):9459–9464. doi: 10.1073/pnas.96.17.9459

Figure 1.

Figure 1

Plots of Ees vs. CP-corrected, HF/6–31G** binding energies for selected cation-π interactions. Correlation coefficients are 0.93 for Lys-Phe and 0.81 for Arg-Phe. Comparable plots are seen for Lys-Trp and Arg-Trp interactions. Three outliers are circled in the Arg-Phe plot. Inspection of these pairs reveals spurious close contacts, which lead to erroneously high energies in the HF calculations but not in the OPLS calculations (see text). Removing these points improves the correlation coefficient to 0.85.