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

Kijeong Kwac, Minhaeng Cho

Research output: Contribution to journalArticle

185 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

Fingerprint

Amides
amides
Molecular dynamics
molecular dynamics
Water
Computer simulation
potential fields
water
Electrostatics
simulation
electrostatics
Liquids
liquids
N-methylacetamide

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Molecular dynamics simulation study of N-methylacetamide in water. I. Amide I mode frequency fluctuation. / Kwac, Kijeong; Cho, Minhaeng.

In: Journal of Chemical Physics, Vol. 119, No. 4, 22.07.2003, p. 2247-2255.

Research output: Contribution to journalArticle

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