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Conformational equilibria of alkanes in aqueous solution: relationship to water structure near hydrophobic solutes.

Conformational free energies of butane, pentane, and hexane in water are calculated from molecular simulations with explicit waters and from a simple molecular theory in which the local hydration structure is estimated based on a proximity approximation. This proximity approximation uses only the tw...

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Autors principals: Ashbaugh, H S, Garde, S, Hummer, G, Kaler, E W, Paulaitis, M E
Format: Artigo
Idioma:Inglês
Publicat: 1999
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Accés en línia:https://ncbi.nlm.nih.gov/pmc/articles/PMC1300360/
https://ncbi.nlm.nih.gov/pubmed/10423414
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