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Water-mediated interactions between hydrophobic and ionic species in cylindrical nanopores
We use Metropolis Monte Carlo and umbrella sampling to calculate the free energies of interaction of two methane molecules and their charged derivatives in cylindrical water-filled pores. Confinement strongly alters the interactions between the nonpolar solutes and completely eliminates the solvent...
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| Autores principales: | , , |
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| Formato: | Artigo |
| Lenguaje: | Inglês |
| Publicado: |
American Institute of Physics
2009
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| Materias: | |
| Acceso en línea: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2736676/ https://ncbi.nlm.nih.gov/pubmed/19275404 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.3080720 |
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