Restrained point-charge models for disaccharides
Various methods for deriving atomic partial charges from the quantum chemical electrostatic potential and moments have been tested for the sucrose molecule. We show that if no further information is used, the charges on some carbon atoms become large and charge patterns involving these atoms are bad...
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 23(2002), 3 vom: 01. Feb., Seite 351-64 |
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| Weitere Verfasser: | , |
| Format: | Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2002
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Comparative Study Journal Article Disaccharides Ions Water 059QF0KO0R Sucrose 57-50-1 |