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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 8.

Figure 8

Results from MCMA simulations of Trp-cage (all energies E in kcal/mol). (a) Gas-phase CHARMM force field (param22); (b) original SCPISM (HB energies based on experimental estimates; only short-range water-exclusion effects included); (c) as in (b) but with charges on the N- and the C-terminus switched off; (d) current SCPISM but with short-range water-exclusion effects only (HB interactions based on atomistic PMF calculations); to be compared with plot in (b); (e) as in (d) but with the complete SCPISM, including short- and long-range water-exclusion effects (σ = 75 Å and σ′ = 50 Å)