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Automation of AMOEBA polarizable force field parameterization for small molecules
A protocol to generate parameters for the AMOEBA polarizable force field for small organic molecules has been established, and polarizable atomic typing utility, Poltype, which fully automates this process, has been implemented. For validation, we have compared with quantum mechanical calculations o...
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| Main Authors: | , , |
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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/PMC3322661/ https://ncbi.nlm.nih.gov/pubmed/22505837 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s00214-012-1138-6 |
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