The conformational space of selected aldo-pyrano-hexoses

Gábor I. Csonka, István Kolossváry, Pál Császár, Krisztina Éliâs, Imre G. Csizmadia

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Abstract

The conformational space of selected aldo-pyrano-hexoses was searched by the MM2 *-SUMM (systematic unbounded multiple minimum) molecular mechanics conformational search technique. The first 19 structures of lowest energy were analyzed at the HF/ 3-21G, 6-31G(d) and generalized gradient approximation-density functional (GGA-DFT) levels of theory. The interactions of the hydroxyl groups were analyzed by employing the gradient vector field theory.

Original languageEnglish
Pages (from-to)29-40
Number of pages12
JournalJournal of Molecular Structure: THEOCHEM
Volume395-396
Issue number1-3
DOIs
Publication statusPublished - May 26 1997

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Keywords

  • D-glucose
  • D-mannose
  • Density functional theory
  • Energy
  • Hartree-fock
  • MM2*
  • Structure

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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