Binding-affinity predictions of HSP90 in the D3R Grand Challenge 2015 with docking, MM/GBSA, QM/MM, and free-energy simulations. - Majda Misini Ignjatovic; Octav Caldararu; Geng Dong; Camila Muñoz-Gutiérrez; Francisco Adasme-Carreño; Ulf Ryde (J. Comput. Aided Mol. Des., 2016)

Binding free energies in the SAMPL5 octa-acid host-guest challenge calculated with DFT-D3 and CCSD(T). - Octav Caldararu; Martin A. Olsson; Christoph Riplinger; Frank Neese; Ulf Ryde (J. Comput. Aided Mol. Des., 2017)

Binding free energies in the SAMPL6 octa-acid host-guest challenge calculated with MM and QM methods. - Octav Caldararu; Martin A. Olsson; Majda Misini Ignjatovic; Meiting Wang; Ulf Ryde (J. Comput. Aided Mol. Des., 2018)

Systematic Investigation of the Data Set Dependency of Protein Stability Predictors. - Octav Caldararu; Rukmankesh Mehra; Tom L. Blundell; Kasper P. Kepp (J. Chem. Inf. Model., 2020)

A base measure of precision for protein stability predictors: structural sensitivity. - Octav Caldararu; Tom L. Blundell; Kasper P. Kepp (BMC Bioinform., 2021)

Three Simple Properties Explain Protein Stability Change upon Mutation. - Octav Caldararu; Tom L. Blundell; Kasper P. Kepp (J. Chem. Inf. Model., 2021)