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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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Bibliografische gegevens
Gepubliceerd in:J Mol Model
Hoofdauteurs: Kognole, Abhishek A., Aytenfisu, Asaminew H., MacKerell, Alexander D.
Formaat: Artigo
Taal:Inglês
Gepubliceerd in: 2020
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Online toegang: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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