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

Kijeong Kwac, Minhaeng Cho

    Research output: Contribution to journalArticlepeer-review

    208 Citations (Scopus)

    Abstract

    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
    Volume119
    Issue number4
    DOIs
    Publication statusPublished - 2003 Jul 22

    ASJC Scopus subject areas

    • General Physics and Astronomy
    • Physical and Theoretical Chemistry

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