Figure 2.

2D potentials of the mean force of dodecalalanine as a function of helicity (Q_hel) and radius of gyration (R_g) for the four CG models: (A) Boltzmann inversion (ALA-BI); (B) heterogeneous elastic network model (ALA-HENM); Boltzmann inversion for the unfolded configurations (ALA-BI-U); (D) heterogeneous elastic network model for the folded configurations (ALA-HENM-F). ALA-BI and ALA-HENM both cannot reproduce the AA mapped PMF and do not sample portions of the AA mapped PMF well. ALA-BI-U reproduces the unfolded portion of the AA PMF, and ALA-HENM reproduces the folded portion of the AA PMF.