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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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Autori principali: Vaitheeswaran, S., Reddy, G., Thirumalai, D.
Natura: Artigo
Lingua:Inglês
Pubblicazione: American Institute of Physics 2009
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Accesso online: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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