Binding-affinity predictions of HSP90 in the D3R Grand Challenge 2015 with docking, MM/GBSA, QM/MM, and free-energy simulations

Majda Misini Ignjatović, Octav Caldararu, Geng Dong, Camila Muñoz-Gutierrez, Francisco Adasme-Carreño, Ulf Ryde

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Chemistry