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Hydrophobic interactions in model enclosures from small to large length scales: non-additivity in explicit and implicit solvent models
The binding affinities between a united-atom methane and various model hydrophobic enclosures were studied through high accuracy free energy perturbation methods (FEP). We investigated the non-additivity of the hydrophobic interaction in these systems, measured by the deviation of its binding affini...
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| Main Authors: | , , |
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| Format: | Artigo |
| Language: | Inglês |
| Published: |
2010
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| Subjects: | |
| Online Access: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3052764/ https://ncbi.nlm.nih.gov/pubmed/21043426 |
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