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Dependence of the AmII'p proline Raman band on peptide conformation

Ahmed, Z and Myshakina, NS and Asher, SA (2009) Dependence of the AmII'p proline Raman band on peptide conformation. Journal of Physical Chemistry B, 113 (32). 11252 - 11259. ISSN 1520-6106

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Abstract

We utilized UV resonance Raman (UVRR) measurements and density functional theory (DFT) calculations to relate the AmII'p frequency to the Ψ angle. The AmII'p frequency shifts by ∼ 25 cm-1 as the Ψ angle is varied over allowed angles of the Pro peptide bond. The AmII'p frequency does not show any significant dependence on the Ψ dihedral angle. The conformation sensitivity of the AmII'p frequency derives from conformation-induced changes in the planarity of the Pro peptide bond; Ψ angle changes push the amide nitrogen out of the peptide bond plane. We use this AmII'p frequency dependence on the Ψ angle to track temperature-induced conformation changes in a polyproline peptide. The temperature-induced 7 cm -1 downshift in the AmII'p frequency of the polyproline peptide results from an ∼45° rotation of the Ψ dihedral angle from Ψ = 145° (ideal PPII conformation) to Ψ = 100° (collapsed PPII conformation). © 2009 American Chemical Society.


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Details

Item Type: Article
Status: Published
Creators/Authors:
CreatorsEmailPitt UsernameORCID
Ahmed, Z
Myshakina, NS
Asher, SAasher@pitt.eduASHER
Date: 13 August 2009
Date Type: Publication
Journal or Publication Title: Journal of Physical Chemistry B
Volume: 113
Number: 32
Page Range: 11252 - 11259
DOI or Unique Handle: 10.1021/jp809857y
Schools and Programs: Dietrich School of Arts and Sciences > Chemistry
Refereed: Yes
ISSN: 1520-6106
MeSH Headings: Models, Molecular; Peptides--chemistry; Proline--chemistry; Protein Conformation; Spectrophotometry, Ultraviolet; Spectrum Analysis, Raman--methods
Other ID: NLM NIHMS134652, NLM PMC2742972
PubMed Central ID: PMC2742972
PubMed ID: 19627094
Date Deposited: 08 Feb 2013 21:04
Last Modified: 22 Jun 2021 13:55
URI: http://d-scholarship.pitt.edu/id/eprint/17231

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