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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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| Main Authors: | , , |
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| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
2010
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| Fag: | |
| Online adgang: | 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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