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Conformational Transitions and Convergence of Absolute Binding Free Energy Calculations
The Binding Energy Distribution Analysis Method (BEDAM) is employed to compute the standard binding free energies of a series of ligands to a FK506 binding protein (FKBP12) with implicit solvation. Binding free energy estimates are in reasonably good agreement with experimental affinities. The confo...
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| Hauptverfasser: | , , |
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| Format: | Artigo |
| Sprache: | Inglês |
| Veröffentlicht: |
2012
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| Schlagworte: | |
| Online Zugang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3285237/ https://ncbi.nlm.nih.gov/pubmed/22368530 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct200684b |
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