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Analytical 2-Dimensional Model of Nonpolar and Ionic Solvation in Water
A goal in computational chemistry is computing hydration free energies of nonpolar and charged solutes accurately, but with much greater computational speeds than in today’s explicit-water simulations. Here, we take one step in that direction: a simple model of solvating waters that is analytical an...
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| Publicado no: | J Phys Chem B |
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| Main Authors: | , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2021
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7958497/ https://ncbi.nlm.nih.gov/pubmed/33539097 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpcb.0c10329 |
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