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. 2019 Mar 21;15(5):3306–3315. doi: 10.1021/acs.jctc.8b01133

Figure 4.

Figure 4

2D PMFs as a function of helicity (Qhel) and radius of gyration (Rg) comparing the mapped AA system (ALA-AA) with various iterations (Iter X) of MCCG. The iterative procedure improves the difference in free energy difference between the two states, as well as the free energy barrier to match the AA system.