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

doi:10.1063/1.1536980

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

Department of Chemistry

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

249 Citations (Scopus)

Abstract

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 language	English
Pages (from-to)	3491-3498
Number of pages	8
Journal	Journal of Chemical Physics
Volume	118
Issue number	8
DOIs	https://doi.org/10.1063/1.1536980
Publication status	Published - 2003 Feb 22

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.1536980

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

abstract = "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.",

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AU - Ham, Sihyun

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AU - Cho, Minhaeng

PY - 2003/2/22

Y1 - 2003/2/22

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AB - 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.

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DO - 10.1063/1.1536980

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ER -

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

Abstract

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