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CHARMM Drude Polarizable Force Field for Glycosidic Linkages Involving Pyranoses and Furanoses
We present an extension of the CHARMM Drude polarizable force field to enable modeling of polysaccharides containing pyranose and furanose monosaccharides. The new force field parameters encompass 1↔2, 1→3, 1→4 and 1→6 pyranose-furanose linkages, 2→1 and 2→6 furanose-furanose linkages, 2→2, 2→3 and...
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| Publicado en: | J Chem Theory Comput |
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| Autores principales: | , , |
| Formato: | Artigo |
| Lenguaje: | Inglês |
| Publicado: |
2018
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| Materias: | |
| Acceso en línea: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5997548/ https://ncbi.nlm.nih.gov/pubmed/29694037 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.8b00175 |
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