Ab initio and density functional study of the conformational space of 1C4 α-L-fucose

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Abstract

The conformational space of 1C4 α-L-fucose was searched by the MM2 *-SUMM molecular mechanics conformational search technique. The molecular geometries of the first 17 structures of lowest energy were analyzed at the HF/3-21G, 6-31G(d) and generalized gradient approximation (GGA) DFT levels of theory.

Original languageEnglish
Pages (from-to)330-342
Number of pages13
JournalJournal of Computational Chemistry
Volume18
Issue number3
Publication statusPublished - Feb 1 1997

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ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

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