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Improved prediction of solvation free energies by machine-learning polarizable continuum solvation model
Theoretical estimation of solvation free energy by continuum solvation models, as a standard approach in computational chemistry, is extensively applied by a broad range of scientific disciplines. Nevertheless, the current widely accepted solvation models are either inaccurate in reproducing experim...
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| Publicat a: | Nat Commun |
|---|---|
| Autors principals: | , |
| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
Nature Publishing Group UK
2021
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| Matèries: | |
| Accés en línia: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8213834/ https://ncbi.nlm.nih.gov/pubmed/34145237 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/s41467-021-23724-6 |
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