Fig. 6
From: Ensemble completeness in conformer sampling: the case of small macrocycles
Maps of latent torsional space accessed by post-minimized MD snapshots (5 starting conformers, 300 K, 100 ns each) for neutral compounds 1, 2 and 7 in SPC water in purple, overlaid with conformers created by BEST (left), PMM (middle) and CONF (right) in yellow. Asterisks indicate level of significance (*** = p-value < 0.0001, ** = p-value < 0.001, * = p-value < 0.01, ns = non-significant)