Pathway of the conformational transitions in flexible molecules

T. Körtvélyesi, L. L. Stachó, Gy Dömötör, B. Jójárt, M. I. Bán

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

The pathways of the conformational transitions in flexible molecular systems were studied by the DDRP (Dynamically Determined Reaction Path) method implemented in TINKER molecular modelling package. Our first model systems were conformational transitions in small organic molecules (determination of rotational transitions, boat-chair transitions, etc.). The method was found to be very effective in finding such transitions and the location of the transition state. In comparison with other methods (modified Elber and Czerminski (EC) method implemented also in TINKER), similar results were obtained. For the conformational change of di- and small peptide fragments also acceptable paths and barriers were obtained. To determine the conformational transition in large peptides (i.e. folding), the effectivity of the procedure demands further studies.

Original languageEnglish
Pages (from-to)145-149
Number of pages5
JournalJournal of Molecular Structure: THEOCHEM
Volume725
Issue number1-3
DOIs
Publication statusPublished - Jul 11 2005

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Peptide Fragments
Molecular modeling
Boats
Peptides
Molecules
molecules
peptides
Ships
boats
folding
seats
fragments

Keywords

  • Conformational transition
  • Molecular mechanics
  • Reaction path
  • Search for global path

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computational Theory and Mathematics
  • Atomic and Molecular Physics, and Optics

Cite this

Pathway of the conformational transitions in flexible molecules. / Körtvélyesi, T.; Stachó, L. L.; Dömötör, Gy; Jójárt, B.; Bán, M. I.

In: Journal of Molecular Structure: THEOCHEM, Vol. 725, No. 1-3, 11.07.2005, p. 145-149.

Research output: Contribution to journalArticle

Körtvélyesi, T. ; Stachó, L. L. ; Dömötör, Gy ; Jójárt, B. ; Bán, M. I. / Pathway of the conformational transitions in flexible molecules. In: Journal of Molecular Structure: THEOCHEM. 2005 ; Vol. 725, No. 1-3. pp. 145-149.
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