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. Author manuscript; available in PMC: 2012 Aug 9.
Published in final edited form as: J Phys Chem B. 2011 Nov 15;115(49):14668–14682. doi: 10.1021/jp208184e

Figure 9.

Figure 9

Results from REx simulations of Trp-cage. Left column: backbone-rmsd as a function of the number of replica-exchange steps (maximum of ~106). Right column: histogram ρ of conformations at 282 K (NMR temperature), as a function of the backbone rmsd. (a) Original SCPISM (HB energies based on experimental estimates and only short-range water-exclusion effects included); (b) as in (a) but with terminal charges switched off; (c) current SCPISM but with short-range water-exclusion effects only (PMF-based HB energies); (d) as in (c) but with short- and long-range water-exclusion effects included (σ = 75 Å and σ′ = 50 Å).