Conformational potential energy surfaces of a lycopene model

Gregory A. Chasse, Kenneth P. Chasse, Arpad Kucsman, Ladislaus L. Torday, Julius G. Papp

Research output: Article

9 Citations (Scopus)

Abstract

Ab initio conformational analysis has been carried out at the RHF/3-21G level of theory. Computations were performed on a tail-end lycopene (Model B). Both the all-trans and the 5-cis-isomers were studied. The fully planar structure turned out to be a second-order saddle point, which indicated that lycopene itself is not planar. Most of the conformers of the 5-cis-isomer are more stable than the corresponding conformers of the all-trans-isomer. This stability is in agreement with the observation that even though lycopene is biosynthesized in plants as the all-trans form, in the human body over 65% exists in one of the cis-forms and less than 35% remains in its all-trans form.

Original languageEnglish
Pages (from-to)7-26
Number of pages20
JournalJournal of Molecular Structure: THEOCHEM
Volume571
Issue number1-3
DOIs
Publication statusPublished - aug. 27 2001

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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