States in which the central carbonyl group has one or two hydrogen-bonded water molecules, or a mixture thereof, (either observed over time windows of an unconstrained simulation or constructed by constraints) exhibit a clear trend of the red-shift of the C 2 = O 2 vibrational frequencies with the averaged number of hydrogen-bonded water molecules.
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Effect of the Hydration Shell on the Carbonyl Vibration in the Ala-Leu-Ala-Leu Peptide.
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