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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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Sonraí Bibleagrafaíochta
Main Authors: Tan, Zhiqiang, Gallicchio, Emilio, Lapelosa, Mauro, Levy, Ronald M.
Formáid: Artigo
Teanga:Inglês
Foilsithe: American Institute of Physics 2012
Ábhair:
Rochtain Ar Líne: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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