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Comparison of the umbrella sampling and the double decoupling method in binding free energy predictions for SAMPL6 octa-acid host-guest challenges
We calculate the absolute binding free energies of tetra-methylated octa-acids host-guest systems as a part of the SAMPL6 blind challenge (receipt ID vq30p). We employed two different free energy simulation methods, i.e., the umbrella sampling (US) and double decoupling method (DDM). The US method w...
Gespeichert in:
| Veröffentlicht in: | J Comput Aided Mol Des |
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| Hauptverfasser: | , , , , |
| Format: | Artigo |
| Sprache: | Inglês |
| Veröffentlicht: |
2018
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| Schlagworte: | |
| Online Zugang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6413509/ https://ncbi.nlm.nih.gov/pubmed/30324304 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10822-018-0166-2 |
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