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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...
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| Pubblicato in: | J Comput Aided Mol Des |
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| Autori principali: | , |
| Natura: | Artigo |
| Lingua: | Inglês |
| Pubblicazione: |
Springer International Publishing
2016
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| Soggetti: | |
| Accesso online: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5206257/ https://ncbi.nlm.nih.gov/pubmed/27460060 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10822-016-9926-z |
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