| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5384941 | Chemical Physics Letters | 2010 | 4 Pages |
Abstract
⺠d-Hexopyranoses (1-3) were used in the fitting of PM3 parameters. ⺠d-Pentapyranoses (4-7) were used to test performance of the fitted parameters outside of the training set. ⺠New PM3(MS) parameterization brings about better geometry of saccharides. ⺠New PM3(MS) parameters give improved ordering of saccharide conformers.
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Authors
Jonathan Y. Mane, Mariusz Klobukowski,