Optimal designs for pairwise calculation : An application to free energy perturbation in minimizing prediction variability

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Détails bibliographiques
Publié dans:Journal of computational chemistry. - 1984. - 41(2020), 3 vom: 30. Jan., Seite 247-257
Auteur principal: Yang, Qingyi (Auteur)
Autres auteurs: Burchett, Woodrow, Steeno, Gregory S, Liu, Shuai, Yang, Mingjun, Mobley, David L, Hou, Xinjun
Format: Article en ligne
Langue:English
Publié: 2020
Accès à la collection:Journal of computational chemistry
Sujets:Journal Article Spearman correlation binding affinity binding free energy design topology experimental design experimental error free energy perturbation mean squared error pairwise comparison perturbation graph