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

Kijeong Kwac; Minhaeng Cho

doi:10.1063/1.1580807

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

Kijeong Kwac, Minhaeng Cho

Department of Chemistry

Research output: Contribution to journal › Article › peer-review

206 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 language	English
Pages (from-to)	2247-2255
Number of pages	9
Journal	Journal of Chemical Physics
Volume	119
Issue number	4
DOIs	https://doi.org/10.1063/1.1580807
Publication status	Published - 2003 Jul 22

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1063/1.1580807

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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.",

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AB - 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.

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

Abstract

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