Structure of N-acetylproline amide in liquid water

Experimentally measured and numerically simulated infrared and vibrational circular dichroism spectra

Kyung Koo Lee, Seungsoo Hahn, Kwang Im Oh, Jin Seok Choi, Cheonik Joo, Hochan Lee, Hogyu Han, Minhaeng Cho

Research output: Contribution to journalArticle

37 Citations (Scopus)

Abstract

A few experimental and theoretical studies on the molecular structure of N-acetylproline amide (AP) in D2O solution have been reported recently. However, there is no consensus of the precise structure of AP in D2O because spectroscopically determined structures and a theoretically simulated one have been found to be different from one another. To determine its aqueous solution structure, IR and vibrational circular dichroism spectra of both L- and D-form AP solutions were measured. Molecular dynamics simulations with two different force fields and density functional theory calculations for the trans and cis rotamers of AP were performed to numerically simulate those spectra. Comparisons between experimentally measured and computationally simulated spectra directly suggest that the AP in water adopts a polyproline II-like conformation and that the force field parameter ff03 in the AMBER 8 suite of programs is more realistic and reliable in predicting molecular structure of AP in water than the ff99 in AMBER 7.

Original languageEnglish
Pages (from-to)18834-18843
Number of pages10
JournalJournal of Physical Chemistry B
Volume110
Issue number38
DOIs
Publication statusPublished - 2006 Sep 28

Fingerprint

Amides
amides
dichroism
Infrared radiation
Water
Liquids
liquids
water
Molecular structure
field theory (physics)
molecular structure
Density functional theory
Conformations
Molecular dynamics
Circular Dichroism
N-acetylproline
molecular dynamics
density functional theory
aqueous solutions
Computer simulation

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Structure of N-acetylproline amide in liquid water : Experimentally measured and numerically simulated infrared and vibrational circular dichroism spectra. / Lee, Kyung Koo; Hahn, Seungsoo; Oh, Kwang Im; Choi, Jin Seok; Joo, Cheonik; Lee, Hochan; Han, Hogyu; Cho, Minhaeng.

In: Journal of Physical Chemistry B, Vol. 110, No. 38, 28.09.2006, p. 18834-18843.

Research output: Contribution to journalArticle

Lee, Kyung Koo ; Hahn, Seungsoo ; Oh, Kwang Im ; Choi, Jin Seok ; Joo, Cheonik ; Lee, Hochan ; Han, Hogyu ; Cho, Minhaeng. / Structure of N-acetylproline amide in liquid water : Experimentally measured and numerically simulated infrared and vibrational circular dichroism spectra. In: Journal of Physical Chemistry B. 2006 ; Vol. 110, No. 38. pp. 18834-18843.
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AU - Han, Hogyu

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