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Hydrophobic interaction and hydrogen-bond network for a methane pair in liquid water

We employ fully quantum-mechanical molecular dynamics simulations to evaluate the force between two methanes dissolved in water, as a model for hydrophobic association. A stable configuration is found near the methane–methane contact separation, while a shallow second potential minimum occurs for th...

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Bibliografiska uppgifter
Huvudupphovsmän: Li, Je-Luen, Car, Roberto, Tang, Chao, Wingreen, Ned S.
Materialtyp: Artigo
Språk:Inglês
Publicerad: National Academy of Sciences 2007
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Länkar:https://ncbi.nlm.nih.gov/pmc/articles/PMC1815233/
https://ncbi.nlm.nih.gov/pubmed/17299045
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.0610945104
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