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Kim, Seonghoon; Oshima, Hiraku; Zhang, Han; Kern, Nathan R; Re, Suyong; Lee, Jumin; Roux, Benoit; Sugita, Yuji; Jiang, Wei; Im, Wonpil CHARMM-GUI Free Energy Calculator for Absolute and Relative Ligand Solvation and Binding Free Energy Simulations Journal of Chemical Physics (2020)
Wen-zhe Yu, Victor; Campos, Carmen; Dawson, William; Garcia, Alberto; Havu, Ville; Hourahine, Ben; Huhn, William P ; Jacquelin, Mathias; Jia, Weile; Keceli, Murat; Laasner, Raul; Li, Yingzhou; Lin, Lin; lu, Jianfeng; Moussa, Jonathan; Roman, Jose; Vazquez-Mayagoitia, Alvaro; Yang, Chao; Blum, Volker ELSI An open infrastructure for electronic structure solvers Computer Physics Communications (2020)