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Competition of electrostatic and hydrophobic interactions between small hydrophobes and model enclosures
The binding affinity between a probe hydrophobic particle and model hydrophobic plates with different charge (or dipole) densities in water was investigated through molecular dynamics simulations free-energy perturbation calculations. We observed a reduced binding affinity when the plates are charge...
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| 主要な著者: | , , |
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| フォーマット: | Artigo |
| 言語: | Inglês |
| 出版事項: |
2010
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| 主題: | |
| オンライン･アクセス: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3040037/ https://ncbi.nlm.nih.gov/pubmed/20443643 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp100772w |
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