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Predicting water-to-cyclohexane partitioning of the SAMPL5 molecules using dielectric balancing of force fields
Alchemical transformation of solutes using classical fixed-charge force fields is a popular strategy for assessing the free energy of transfer in different environments. Accurate estimations of transfer between phases with significantly different polarities can be difficult because of the static nat...
| 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/PMC5206264/ https://www.ncbi.nlm.nih.gov/pubmed/27573982 http://dx.doi.org/10.1007/s10822-016-9950-z |