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Quantum chemical studies on the conformational structure of bacterial peptidoglycan. IV. PCILO calculation on the di-saccharide part of the glycan moiety

Authors
Journal
Journal of Theoretical Biology
0022-5193
Publisher
Elsevier
Publication Date
Volume
95
Issue
2
Identifiers
DOI: 10.1016/0022-5193(82)90245-4
Disciplines
  • Chemistry
  • Physics

Abstract

Abstract PCILO semi-empirical quantum chemical calculations have been carried out on disaccharide moiety of bacterial peptidoglycan using di-N-acetyl glucosamine and di-glucosamine as a model to determine the side group conformations and the mutual orientations of the pyranosyl rings. In general, PCILO and empirical methods predict similar results, the differences in the relative stability are caused mainly by the different treatment of hydrogen bonds. In agreement with the results of other theoretical methods reported so far, the PCILO method also disfavours a chitin-like structure for the glycan moiety of the peptidoglycan. Moreover, the present study also suggests that the removal of N-acetyl group does not influence the relative orientation of the two sugar rings.

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