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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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Detalles Bibliográficos
Autores principales: Vaitheeswaran, S., Reddy, G., Thirumalai, D.
Formato: Artigo
Lenguaje:Inglês
Publicado: American Institute of Physics 2009
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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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