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Comparison of Methods for Bulk Automated Simulation of Glycosidic Bond Conformations
Six empirical force fields were tested for applicability to calculations for automated carbohydrate database filling. They were probed on eleven disaccharide molecules containing representative structural features from widespread classes of carbohydrates. The accuracy of each method was queried by p...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
MDPI
2020
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7589101/ https://www.ncbi.nlm.nih.gov/pubmed/33076365 http://dx.doi.org/10.3390/ijms21207626 |