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Force Field Parametrization of Metal Ions from Statistical Learning Techniques
[Image: see text] A novel statistical procedure has been developed to optimize the parameters of nonbonded force fields of metal ions in soft matter. The criterion for the optimization is the minimization of the deviations from ab initio forces and energies calculated for model systems. The method e...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American
Chemical Society
2017
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5763284/ https://www.ncbi.nlm.nih.gov/pubmed/29112432 http://dx.doi.org/10.1021/acs.jctc.7b00779 |