Solvated ensemble averaging in the calculation of partial atomic charges
In the calculation of partial atomic charges, for use in molecular mechanics or dynamics simulations, it is common practice to select only a single conformation for the molecule of interest. For molecules that contain rotatable bonds, it is preferable to compute the charges from several relevant con...
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 22(2001), 11 vom: 20. Aug., Seite 1125-37 |
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| 1. Verfasser: | |
| Weitere Verfasser: | , , , |
| Format: | Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2001
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article AMBER GLYCAM carbohydrate molecular dynamics simulations partial charges |