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Balanced Polarizable Drude Force Field Parameters for Molecular Anions: Phosphates, Sulfates, Sulfamates and Oxides
Polarizable force fields are emerging as a more accurate alternative to additive force fields in terms of modeling and simulations of a variety of chemicals including biomolecules. Explicit treatment of induced polarization in charged species such as phosphates and sulfates offers the potential for...
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| Veröffentlicht in: | J Mol Model |
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| Hauptverfasser: | , , |
| Format: | Artigo |
| Sprache: | Inglês |
| Veröffentlicht: |
2020
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| Schlagworte: | |
| Online Zugang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7326346/ https://ncbi.nlm.nih.gov/pubmed/32447472 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s00894-020-04399-0 |
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