Amide I vibrational circular dichroism of dipeptide: Conformation dependence and fragment analysis

Jun H. Choi, Minhaeng Cho

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Abstract

The amide I vibrational circular dichroic response of alanine dipeptide analog (ADA) was investigated using fragment analysis technique. The local and normal mode frequencies were calculated by varying two dihedral angles determining the three-dimensional ADA conformation. The vibrational circular spectra were calculated using both the density functional theory calculation and fragment analysis method. It was found that the most of the quantities were reproduced by the fragment approximation theory.

Original languageEnglish
Pages (from-to)4383-4392
Number of pages10
JournalJournal of Chemical Physics
Volume120
Issue number9
DOIs
Publication statusPublished - 2004 Mar 1

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ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

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