Theoretical study of Internal field effects on peptide amide I modes

Hochan Lee, Seong Soo Kim, Jun Ho Choi, Minhaeng Cho

Research output: Contribution to journalArticlepeer-review

21 Citations (Scopus)

Abstract

Charged terminal groups or polar side chains of amino acids create spatially nonuniform electrostatic potential around intramolecular peptide bonds and induce amide I mode frequency shifts in polypeptides. By carrying out a series of quantum chemistry calculation studies of various ionic di- and tripeptides as well as dipeptides of 20 different amino acids, these internal field effects on vibrational properties are theoretically investigated. The amide I local and normal mode frequencies and dipole and rotational strengths determining IR and vibrational circular dichroism intensities, respectively, are found to depend on the polar nature of side chains, whereas the vibrational coupling strength weakly does so. The empirical correction and fragment analysis methods were used to theoretically calculate the amide I local mode frequencies and dipole and rotational strengths. These values were directly compared with ab initio and density functional theory calculation results, and the agreements were found to be quantitative.

Original languageEnglish
Pages (from-to)5331-5340
Number of pages10
JournalJournal of Physical Chemistry B
Volume109
Issue number11
DOIs
Publication statusPublished - 2005 Mar 24

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

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