Molecular dynamics simulation study of N-methylacetamide in water. I. Amide I mode frequency fluctuation

Kijeong Kwac, Minhaeng Cho

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Using the empirical relationship between the amide I mode frequency of an NMA and the electrostatic potential fields at the interacting six sites of the NMA and carrying out classical MD simulations of the NMA in liquid water (both H2O and D2O), the fluctuation dynamics of the amide I mode was quantitatively calculated. It was found that the dynamics is directly related to the pure dephasing process.

Original languageEnglish
Pages (from-to)2247-2255
Number of pages9
JournalJournal of Chemical Physics
Issue number4
Publication statusPublished - 2003 Jul 22


ASJC Scopus subject areas

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

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