Two-dimensional infrared spectroscopy of the alanine dipeptide in aqueous solution

Article Abstract:

The linear-infrared and two-dimensional infrared (2D IR) spectra in the amide-I' region of the alanine dipeptide and its (super 13)C isotopomers in aqueous solution (D2O) are reported. The experimental results and simulations are consistent with a PP(sub II)-like conformation for the alanine dipeptide in aqueous solution, in which two amide-I' modes are highly localized and whose frequency distributions are uncorrelated.

Science & research, Research, Molecular dynamics, Spectra, Peptide synthesis, Properties, Structure

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Dynamics of amide-I modes of the alanine dipeptide in D(sub 2)O

Article Abstract:

The equilibrium dynamics of the acetyl and amino amide-I groups of the alanine dipeptide using (super 13)C isotopic selection and 2D IR are examined. The findings indicate that the dipeptides present a new situation since the various amide contributions are separated in the spectral domain and the 2D IR spectroscopy is configured to determine the dynamics at different spatial locations in the molecule.

Usage, Chemical properties

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Anharmonicity of amide modes

Article Abstract:

Study is conducted to evaluate the anharmonic potential parameters of the amide modes in peptides. A second-order perturbative vibrational treatment is used to calculate the vibrational frequencies of mono-, di- and tripeptides in the fundamental, overtone, and combination regions.

Optical properties, Perturbation (Mathematics)

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