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A Valence Bond Model for Aqueous Cu(II) and Zn(II) Ions in the AMOEBA Polarizable Force Field
A general molecular mechanics (MM) model for treating aqueous Cu(2+) and Zn(2+) ions was developed based on valence bond (VB) theory and incorporated into the AMOEBA polarizable force field. Parameters were obtained by fitting molecular mechanics energies to that computed by ab initio methods for ga...
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| Principais autores: | , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2012
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3584243/ https://ncbi.nlm.nih.gov/pubmed/23212979 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.23190 |
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