Amide I modes in the N-methylacetamide dimer and glycine dipeptide analog: Diagonal force constants

Sihyun Ham, Minhaeng Cho

Research output: Contribution to journalArticle

130 Citations (Scopus)

Abstract

Extensive ab initio vibrational analyses were performed for three series of dimer systems consisting of two trans-NMA molecules varying the intermolecular distance. i.e., α-helical, parallel, and antiparallel β-sheet conformations. Using the Hessian matrix reconstruction method, the local amide I mode frequencies of each peptide and the coupling constants were obtained for a number of NMA dimer and GD conformations.

Original languageEnglish
Pages (from-to)6915-6922
Number of pages8
JournalJournal of Chemical Physics
Volume118
Issue number15
DOIs
Publication statusPublished - 2003 Apr 15

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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