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

Figure 3.

Figure 3

(Top) Tabulated coupling term (V12(Q)), used for the dodecaalanine MCCG model, as a function of helicity (Qhel) and radius of gyration (Rg). (Bottom) Resulting MCCG PMF for dodecaalanine (ALA-MCCG). ALA-MCCG reproduces two-state behavior but does not reproduce the barrier height or well depths.