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All-atom/coarse-grained hybrid predictions of distribution coefficients in SAMPL5
We present blind predictions submitted to the SAMPL5 challenge on calculating distribution coefficients. The predictions were based on estimating the solvation free energies in water and cyclohexane of the 53 compounds in the challenge. These free energies were computed using alchemical free energy...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Springer International Publishing
2016
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5206257/ https://www.ncbi.nlm.nih.gov/pubmed/27460060 http://dx.doi.org/10.1007/s10822-016-9926-z |