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Case, David A.; Aktulga, Hasan Metin; Belfon, Kellon; Cerutti, David S.; Cisneros, G. Andrés; Cruzeiro, Vinícius Wilian D.; Forouzesh, Negin; Giese, Timothy J.; Götz, Andreas W.; Gohlke, Holger; et al (, Journal of Chemical Information and Modeling)