Cargando…
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...
| Autores principales: | , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Nature Publishing Group UK
2021
|
| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8213834/ https://www.ncbi.nlm.nih.gov/pubmed/34145237 http://dx.doi.org/10.1038/s41467-021-23724-6 |