Heatmap from Scientific Research

TRPcage (2JOF). Subfigure shows the two-dimensional (2D) free energy (FE) surface of the CG model (CGSchNet) and reference atomistic simulations at 300 K as a function of the first two TICA coordinates for the two 8-peptides and as a function of the fraction of native contacts, Q , and the C r.m.s.d. to the native state for the four small proteins. The structures shown are sampled from the most folded-like metastable basin (or labelled metastable basins for the 8-peptides) for CGSchNet (orange) and atomistic (grey) models. CG free energy landscapes are obtained through Multistate Bennett Acceptance Ratio (MBAR)-reweighted parallel-tempering simulations (details are provided in Supplementary Sections 4.2 and 6.4 ).

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