Comparison between mean-field cavitation forces from explicit solvent and nonpolar terms, (a) SASA, r = 0.72 and (b) solute volume, r = 0.91.
Nonpolar solvent force distribution along a single axis for an atom on the surface of a Trp-cage protein decoy.
Sampling of chignolin structures using different simulation protocols: (a) GBMV + SASA, γ = 5.42 cal/mol/Å2, r probe = 1.4 Å; (b) GBMV + SASA, γ = 40 cal/mol/Å2, r probe = 0.7 Å; (c) GBMV + volume, p = 30 cal/mol/Å3; (d) TIP3P explicit solvent (−13 400 kcal/mol subtracted from the energies).
Rescoring with other cavitation term. (a) SASA (γ = 40 cal/mol/Å2) rescoring of two native basin-visiting windows of the explicit solvent chignolin run. (b) Volume term (p = 30 cal/mol/Å3) rescoring of ∼15 000 random structures of the Trp-zip (γ = 40 cal/mol/Å2) run (T = 270 K window).
Nonpolar solvation single parameter fits to unfiltered and filtered mean.
Chignolin folding simulations starting from the trans conformation: model accuracies (RMSD, Å) and melting temperatures, T m (K). Experimental T m is 312 K. 29
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