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Thermodynamic integration to predict host-guest binding affinities
An alchemical free energy method with explicit solvent molecular dynamics simulations was applied as part of the blind prediction contest SAMPL3 to calculate binding free energies for seven guests to an acyclic cucurbit-[n]uril host. The predictions included determination of protonation states for b...
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| Main Authors: | , , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2012
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4113475/ https://ncbi.nlm.nih.gov/pubmed/22350568 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10822-012-9542-5 |
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