Fig. 4

Conformer map for additional MD runs with three low energy starting conformers of compound 6 in solvent water. a color-coded by starting conformer; b color-coded by binned raw relative energies with thresholds < 6.0 kcal mol⁻¹ (blue), <  = 10.0 kcal mol⁻¹ (pink) and > 10.0 kcal mol⁻¹ (orange). Conformers with relative energies higher than 100 kcal mol⁻¹ were filtered out; the insert in b shows the distribution of snapshot energies over 8 MD runs (energy range 40 kcal mol⁻¹)