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Computational study of small molecule binding for both tethered and free conditions
Using a calix[4]arene-benzene complex as a test system we compare the potential of mean force for when the calix[4]arene is tethered versus free. When the complex is in vacuum our results show that the difference between tethered and free is primarily due to the entropic contribution to the potentia...
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2010
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| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2858768/ https://ncbi.nlm.nih.gov/pubmed/20369865 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp911704n |
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