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On the statistical equivalence of restrained-ensemble simulations with the maximum entropy method

An issue of general interest in computer simulations is to incorporate information from experiments into a structural model. An important caveat in pursuing this goal is to avoid corrupting the resulting model with spurious and arbitrary biases. While the problem of biasing thermodynamic ensembles c...

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Détails bibliographiques
Auteurs principaux: Roux, Benoît, Weare, Jonathan
Format: Artigo
Langue:Inglês
Publié: American Institute of Physics 2013
Sujets:
Accès en ligne:https://ncbi.nlm.nih.gov/pmc/articles/PMC3598863/
https://ncbi.nlm.nih.gov/pubmed/23464140
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.4792208
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