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Polarizable Empirical Force Field for Hexopyranose Monosaccharides Based on the Classical Drude Oscillator
[Image: see text] A polarizable empirical force field based on the classical Drude oscillator is presented for the hexopyranose form of selected monosaccharides. Parameter optimization targeted quantum mechanical (QM) dipole moments, solute–water interaction energies, vibrational frequencies, and co...
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| Главные авторы: | , , |
|---|---|
| Формат: | Artigo |
| Язык: | Inglês |
| Опубликовано: |
American Chemical
Society
2014
|
| Online-ссылка: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4143499/ https://ncbi.nlm.nih.gov/pubmed/24564643 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp412696m |
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