Figure 1.
Original multi-eGO fails to reproduce the conformational dynamics of the Aβ42 monomer. (a) Probability density function (pdf) for the backbone radius of gyration of Aβ42 for a training simulation (charmm22*, blue)22 and for an original multi-eGO simulation with ε0 = 0.275 kJ/mol (red) and ε0 = 1 kJ/mol (green). (b) Comparison of the per-residue probability contact map for the training and original multi-eGO simulation with ε0 = 1 kJ/mol and a representative structure from the multi-eGO simulation. The colored bar represents the contact probability. (c) Comparison of the per-residue probability contact map for the training and original multi-eGO simulation with ε0 = 0.275 kJ/mol and a representative structure from the multi-eGO simulation. The color bar represents the contact probability.