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The Confine-and-Release Method: Obtaining Correct Binding Free Energies in the Presence of Protein Conformational Change
Free energy calculations are increasingly being used to estimate absolute and relative binding free energies of ligands to proteins. However, computed free energies often appear to depend on the initial protein conformation, indicating incomplete sampling. This is especially true when proteins can c...
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| Hauptverfasser: | , , |
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| Format: | Artigo |
| Sprache: | Inglês |
| Veröffentlicht: |
2007
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| Schlagworte: | |
| Online Zugang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2562444/ https://ncbi.nlm.nih.gov/pubmed/18843379 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct700032n |
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