Figure 2.

(A) Comparison between experimental (blue) and simulated ¹D_NH residual dipolar coupling (RDCs, red) from ensemble of α-synuclein generated by flexible-meccano and ASTEROIDS (a selection tool for ensemble representations of intrinsically disordered states); reproduced with permission from [95]; (B) comparison of experimental J coupling data from a disordered peptide with those calculated from ensembles obtained from replica exchange molecular dynamics (REMD) simulations with various force fields; The experimental ³J_HN-Hα couplings are shown in gray shading (C) ensembles obtained from various force fields in cartoon representation; reproduced with permission from [69].