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Electrostatic polarization is crucial in reproducing Cu(I) interaction energies and hydration
We have explored suitability of fixed-charges and polarizable force fields for modeling interactions of the monovalent Cu(I) ion. Parameters for this ion have been tested and refitted within the fixed-charges OPLS-AA and polarizable force field (PFF) frameworks. While this ion plays an important rol...
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| Main Authors: | , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2011
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3158297/ https://ncbi.nlm.nih.gov/pubmed/21761909 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp2051933 |
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