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Theory of binless multi-state free energy estimation with applications to protein-ligand binding
The weighted histogram analysis method (WHAM) is routinely used for computing free energies and expectations from multiple ensembles. Existing derivations of WHAM require observations to be discretized into a finite number of bins. Yet, WHAM formulas seem to hold even if the bin sizes are made arbit...
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| Hauptverfasser: | , , , |
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| Format: | Artigo |
| Sprache: | Inglês |
| Veröffentlicht: |
American Institute of Physics
2012
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| Schlagworte: | |
| Online Zugang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3339880/ https://ncbi.nlm.nih.gov/pubmed/22502496 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.3701175 |
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