Correlation between electronic and molecular structure distortions and vibrational properties. II. Amide I modes of NMA-nD2O complexes

Sihyun Ham, Joo Hee Kim, Hochan Lee, Minhaeng Cho

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The calculations for a number of N-methylacetamide (NMA)-water complexes were done to study hydration effects on the molecular structure and amide I mode frequency of a prototype peptide molecule, NMA. A multivariate least-square fitting method was used to find out effective transition charges of six NMA sites. The theory was applied to study vibrational frequency shift of the amide I mode of NMA in liquid water.

Original languageEnglish
Pages (from-to)3491-3498
Number of pages8
JournalJournal of Chemical Physics
Issue number8
Publication statusPublished - 2003 Feb 22


ASJC Scopus subject areas

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

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