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Blind prediction of solvation free energies from the SAMPL4 challenge
Here, we give an overview of the small molecule hydration portion of the SAMPL4 challenge, which focused on predicting hydration free energies for a series of 47 small molecules. These gas-to-water transfer free energies have in the past proven a valuable test of a variety of computational methods a...
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| Main Authors: | , , , |
|---|---|
| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
2014
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| Fag: | |
| Online adgang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4006301/ https://ncbi.nlm.nih.gov/pubmed/24615156 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10822-014-9718-2 |
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