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Properties of β-peptide 1a and 1b in explicit water simulations at T = 300 K as a function of end-to-end distance. (Top) Contributions to the potential energy: peptide-peptide, peptide-solvent, and solvent-solvent interactions. (Middle) Number of hydrogen bonds between the peptide and water. (Bottom) Fraction of hydrophobic solvent-accessible surface area of the peptide. Error bars are shown for the hydrogen bonds; otherwise, error bars are the size of the symbols.
