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The SAMPL5 Host-Guest Challenge: Computing Binding Free Energies and Enthalpies from Explicit Solvent Simulations by the Attach-Pull-Release (APR) Method
The absolute binding free energies and binding enthalpies of twelve host-guest systems in the SAMPL5 blind challenge were computed using our attach-pull-release (APR) approach. This method has previously shown good correlations between experimental and calculated binding data in retrospective studie...
Αποθηκεύτηκε σε:
| Τόπος έκδοσης: | J Comput Aided Mol Des |
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| Κύριοι συγγραφείς: | , , , |
| Μορφή: | Artigo |
| Γλώσσα: | Inglês |
| Έκδοση: |
2016
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| Θέματα: | |
| Διαθέσιμο Online: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5241238/ https://ncbi.nlm.nih.gov/pubmed/27638809 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10822-016-9970-8 |
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