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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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| Main Authors: | , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
National Academy of Sciences
2007
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| Assuntos: | |
| Acesso em linha: | 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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