Quantum chemical studies on the conformational structure of bacterial peptidoglycan. I. MNDO calculations on the glycan moiety |
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Authors: | Janardan Singh Yadav Harald Labischinski Gerhard Barnickel Hans Bradaczek |
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Affiliation: | Institute of Crystallography, Free University of Berlin, Takustraβe 6, D-1000 Berlin 33, West Germany |
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Abstract: | Semi-empirical quantum chemical calculations at MNDO level of approximations have been carried out on the monosaccharide and disaccharide moiety of bacterial peptidoglycan to determine the energetically favoured conformation of their side groups and the relative orientations of sugar rings. The results have been compared with those obtained from empirical energy calculations. The MNDO results have also been discussed with available experimental data and suggest that a chitin-like structure is not favoured for the glycan moiety of peptidoglycan. |
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