Theoretical calculations of infrared absorption, vibrational circular dichroism, and two-dimensional vibrational spectra of acetylproline in liquids water and chloroform

Seungsoo Hahn, Hochan Lee, Minhaeng Cho

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38 Citations (Scopus)

Abstract

The vibrational circular dichroism, infrared absorption and two-dimensional vibrational spectra of acetylproline in liquids water and chloroform were studied. Quantum chemistry calculations and molecular dynamics simulations were carried out for the study. The Frenkel exciton model was used to describe one- and two-exciton states of the dipeptide, acetylproline in solutions. Correlation between ensemble averaged conformations of the acetylproline molecule in liquids water and chloroform was analyzed. It was observed that in liquids water and chloroform, the corresponding conformations of acetylproline were close to the ideal 310 helix and the C 7 structure, respectively.

Original languageEnglish
Pages (from-to)1849-1865
Number of pages17
JournalJournal of Chemical Physics
Volume121
Issue number4
DOIs
Publication statusPublished - 2004 Jul 22

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Infrared absorption
Vibrational spectra
Chloroform
chloroform
vibrational spectra
infrared absorption
dichroism
excitons
Conformations
Water
Liquids
liquids
water
Quantum chemistry
Dipeptides
quantum chemistry
helices
Molecular dynamics
molecular dynamics
Molecules

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

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T1 - Theoretical calculations of infrared absorption, vibrational circular dichroism, and two-dimensional vibrational spectra of acetylproline in liquids water and chloroform

AU - Hahn, Seungsoo

AU - Lee, Hochan

AU - Cho, Minhaeng

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Y1 - 2004/7/22

N2 - The vibrational circular dichroism, infrared absorption and two-dimensional vibrational spectra of acetylproline in liquids water and chloroform were studied. Quantum chemistry calculations and molecular dynamics simulations were carried out for the study. The Frenkel exciton model was used to describe one- and two-exciton states of the dipeptide, acetylproline in solutions. Correlation between ensemble averaged conformations of the acetylproline molecule in liquids water and chloroform was analyzed. It was observed that in liquids water and chloroform, the corresponding conformations of acetylproline were close to the ideal 310 helix and the C 7 structure, respectively.

AB - The vibrational circular dichroism, infrared absorption and two-dimensional vibrational spectra of acetylproline in liquids water and chloroform were studied. Quantum chemistry calculations and molecular dynamics simulations were carried out for the study. The Frenkel exciton model was used to describe one- and two-exciton states of the dipeptide, acetylproline in solutions. Correlation between ensemble averaged conformations of the acetylproline molecule in liquids water and chloroform was analyzed. It was observed that in liquids water and chloroform, the corresponding conformations of acetylproline were close to the ideal 310 helix and the C 7 structure, respectively.

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