Fig. 2: Hydrogen-bonding statistics of LeuEnk from the REMD trajectory at 300 K. | Communications Chemistry

Fig. 2: Hydrogen-bonding statistics of LeuEnk from the REMD trajectory at 300 K.

From: Reconstructing the infrared spectrum of a peptide from representative conformers of the full canonical ensemble

Fig. 2

Probability distributions have been smoothed with triangular kernel of width 0.025 and are represented in terms of \(F=-{k}_{{{{{{{{\rm{B}}}}}}}}}T\ln (P)\), expressed in kcal/mol. We also report the integrated (joint) probabilities (in percent) for the corresponding region of different integer values of sA, sD, and sH. Schematic representations of two exemplary H-bonding configurations are given in the insets.

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