Fig. 2: Free energy profile along Theta1 and Theta2.
From: Effect of Fc core fucosylation and light chain isotype on IgG1 flexibility
The free energy profile (after reweighting) of the four antibodies along Theta1 and Theta2 angles with the molecular surface of medoid structures isolated from the minimum energy region (in dark red) by cluster analysis. The color bar represents the PMF value in kcal/mol. Black dashed circles show the conformational space explored with cMD simulations, that for avelumab is limited with respect to that sampled via the aMD.
