Science Advances

Supplementary Materials

This PDF file includes:

  • Section S1. Computational details and vdW models
  • Section S2. Summary of gas-phase energetics for Fip35-WW
  • Section S3. vdW energetics in detail
  • Section S4. Correlation and rescaling of vdW solvation energies
  • Section S5. Total electronic energy of solvation
  • Section S6. Effect of overcompaction of unfolded states
  • Fig. S1. vdW interaction energy of Fip35-WW in gas phase.
  • Fig. S2. vdW energetics of Fip35-WW in solvation.
  • Fig. S3. Relative vdW solvation energy of cln025.
  • Fig. S4. Relative vdW energetics of cln025 in absence of solvent.
  • Fig. S5. Correlation of rescaled relative vdW solvation energies as obtained from pairwise models in comparison to the results obtained from many-body treatment.
  • Fig. S6. Total electronic energy of solvation of the Fip35-WW as obtained with DFTB in conjunction with the MBD model.
  • Fig. S7. Total electronic energy of solvation of the chignolin variant cln025 as obtained with DFTB in conjunction with the MBD model.
  • Fig. S8. Intraprotein vdW interaction energy of cln025 based on improved structural sampling.
  • Fig. S9. Relative vdW solvation energy of cln025 based on improved structural sampling.
  • References (6170)

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