Flexibility of "polyunsaturated fatty acid chains" and peptide backbones: A comparative ab initio study

Jacqueline M S Law, David H. Setiadi, Gregory A. Chass, I. Csizmadia, B. Viskolcz

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

The high flexibility of the polyunsaturated fatty acids (PUFA) chain fragments were studied using the Hartree-Fock and density functional theory methods. Few conformers were also investigated with geometries similar to helices and straight chains. The entropy change associated with the folding decreased faster with the degree of polymerization for the cis than for the trans isomer. The results suggest that naturally occurring cis isomer less ready to fold than the trans isomer since a greater degree of organization is exhibited by the cis isomer during the folding process.

Original languageEnglish
Pages (from-to)520-533
Number of pages14
JournalJournal of Physical Chemistry A
Volume109
Issue number3
DOIs
Publication statusPublished - Jan 27 2005

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fatty acids
Unsaturated Fatty Acids
Isomers
peptides
flexibility
isomers
Peptides
folding
helices
Density functional theory
Entropy
polymerization
Polymerization
fragments
entropy
density functional theory
Geometry
geometry

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Flexibility of "polyunsaturated fatty acid chains" and peptide backbones : A comparative ab initio study. / Law, Jacqueline M S; Setiadi, David H.; Chass, Gregory A.; Csizmadia, I.; Viskolcz, B.

In: Journal of Physical Chemistry A, Vol. 109, No. 3, 27.01.2005, p. 520-533.

Research output: Contribution to journalArticle

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