Octav Caldararu

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

Francisco Adasme-Carreño, Ulf Ryde, Majda Misini Ignjatović, 2016, Journal of Computer-Aided Molecular Design.

Binding free energies in the SAMPL6 octa-acid host–guest challenge calculated with MM and QM methods

Ulf Ryde, Martin A. Olsson, Majda Misini Ignjatović, 2018, Journal of Computer-Aided Molecular Design.

Binding free energies in the SAMPL5 octa-acid host–guest challenge calculated with DFT-D3 and CCSD(T)

Frank Neese, Ulf Ryde, Martin A. Olsson, 2016, Journal of Computer-Aided Molecular Design.

Systematic Investigation of the Data Set Dependency of Protein Stability Predictors

Octav Caldararu, Tom L Blundell, Kasper P Kepp, 2020, J. Chem. Inf. Model..

A base measure of precision for protein stability predictors: structural sensitivity

Tom L. Blundell, Octav Caldararu, Kasper P. Kepp, 2021, BMC Bioinformatics.

Three Simple Properties Explain Protein Stability Change upon Mutation

Tom L. Blundell, Octav Caldararu, Kasper P. Kepp, 2021, J. Chem. Inf. Model..