Vibrational spectroscopy and DFT calculations of di-amino acid peptides: alpha- and beta-N-acetyl-L-Asp-L-Glu in the solid state

Nighat Kausar, Bruce D. Alexander, Trevor J. Dines, Robert Withnall, Babur Z. Chowdhry

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    Abstract

    Experimental vibrational spectroscopic studies and density functional theory (DFT) calculations of the di-amino acid peptide derivatives alpha- and beta-N-acetyl-L-Asp-L-Glu have been undertaken. Raman and infrared spectra have been recorded for samples in the solid state. DFT simulations were conducted using the B3-LYP correlation functional and the cc-pVDZ basis set to determine energy minimized/geometry optimized structures (based on a single isolated molecule in the gaseous state). Normal coordinate calculations have provided vibrational assignments for fundamental modes, including their potential energy distributions. Significant differences are observed between alpha- and beta-N-acetyl-L-Asp-L-Glu both in the computed structures and in the vibrational spectra. The combination of experimental and calculated spectra provide an insight into the structural and vibrational spectroscopic properties of di-amino acid peptide derivatives. Copyright (C) 2009 John Wiley & Sons, Ltd.

    Original languageEnglish
    Pages (from-to)661-669
    Number of pages9
    JournalJournal of Raman Spectroscopy
    Volume40
    Issue number6
    DOIs
    Publication statusPublished - Jun 2009

    Keywords

    • Raman spectroscopy
    • FT-IR spectroscopy
    • spectral assignments
    • cis/trans conformation
    • DFT calculations
    • alpha- and beta-N-acetyl-Asp-L-Glu
    • ASPARTYL GLUTAMIC-ACID
    • CIRCULAR-DICHROISM
    • AQUEOUS-SOLUTION
    • CHEMICAL-SHIFTS
    • ACETYLASPARTYLGLUTAMATE
    • DIPEPTIDES
    • RAMAN
    • CONFORMATIONS
    • DENSITY
    • ALANINE

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