Calculation of the CD spectrum of a peptide from its conformational phase space: The case of Met-enkephalin and its unnatural analogue

Brkljaca, Zlatko, Condic-Jurkic, Karmen, Smith, Anna-Suncana and Smith, David M. (2012) Calculation of the CD spectrum of a peptide from its conformational phase space: The case of Met-enkephalin and its unnatural analogue. Journal of Chemical Theory and Computation, 8 5: 1694-1705. doi:10.1021/ct200868y


Author Brkljaca, Zlatko
Condic-Jurkic, Karmen
Smith, Anna-Suncana
Smith, David M.
Title Calculation of the CD spectrum of a peptide from its conformational phase space: The case of Met-enkephalin and its unnatural analogue
Journal name Journal of Chemical Theory and Computation   Check publisher's open access policy
ISSN 1549-9618
1549-9626
Publication date 2012-05-08
Year available 2012
Sub-type Article (original research)
DOI 10.1021/ct200868y
Open Access Status
Volume 8
Issue 5
Start page 1694
End page 1705
Total pages 12
Place of publication Washington, DC United States
Publisher American Chemical Society
Collection year 2012
Language eng
Subject 1606 Political Science
1706 Computer Science Applications
Abstract We have investigated the conformational phase spaces of both Met-enkephalin and Ada-enkephalin in 2,2,2-trifluoroethanol in order to connect them to their respective CD spectra. To this end, we have characterized the conformational preferences of the zwitterionic and neutral forms of Met-enkephalin and of both the R- and the S-epimers of Ada-enkephalin, as obtained by classical molecular dynamics. The CD spectrum for each peptide was subsequently obtained with a procedure of successive averaging, which accounts for the behavior of the solvent, the side chains, and the backbone variations of the peptides. To make an appropriate comparison with experimental results, we have produced composite spectra that account for the appropriate contributions of the zwitterionic and neutral forms of the peptides as well as the expected epimeric ratio. Such a procedure results in theoretically obtained CD spectra that show significant promise in terms of reproducing their experimentally measured counterparts.
Q-Index Code C1
Q-Index Status Provisional Code
Institutional Status Non-UQ

Document type: Journal Article
Sub-type: Article (original research)
Collection: School of Chemistry and Molecular Biosciences
 
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