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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...

Täydet tiedot

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Bibliografiset tiedot
Päätekijät: Wang, Lingle, Friesner, Richard A., Berne, B.J.
Aineistotyyppi: Artigo
Kieli:Inglês
Julkaistu: 2010
Aiheet:
Linkit: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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