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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...
Αποθηκεύτηκε σε:
| Τόπος έκδοσης: | J Comput Aided Mol Des |
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| Κύριοι συγγραφείς: | , , |
| Μορφή: | Artigo |
| Γλώσσα: | Inglês |
| Έκδοση: |
Springer International Publishing
2016
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| Θέματα: | |
| Διαθέσιμο Online: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5206264/ https://ncbi.nlm.nih.gov/pubmed/27573982 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10822-016-9950-z |
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