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
2016 Journal of Computer-Aided Molecular Design  
doi:10.1007/s10822-016-9942-z pmid:27565797 pmcid:PMC5078160 fatcat:5zhysvqf4vesvemorjrsyw4gti