| Quantum refinement does not support dinuclear copper sites in crystal structures of particulate methane monooxygenase L Cao, O Caldararu, AC Rosenzweig, U Ryde Angewandte Chemie International Edition 57 (1), 162-166, 2018 | 160 | 2018 |
| Interplay between conformational entropy and solvation entropy in protein–ligand binding ML Verteramo, O Stenström, MM Ignjatovic, O Caldararu, MA Olsson, ... Journal of the American Chemical Society 141 (5), 2012-2026, 2019 | 114 | 2019 |
| Protonation states of homocitrate and nearby residues in nitrogenase studied by computational methods and quantum refinement L Cao, O Caldararu, U Ryde The Journal of Physical Chemistry B 121 (35), 8242-8262, 2017 | 70 | 2017 |
| Protonation and reduction of the FeMo cluster in nitrogenase studied by quantum mechanics/molecular mechanics (QM/MM) calculations L Cao, O Caldararu, U Ryde Journal of chemical theory and computation 14 (12), 6653-6678, 2018 | 61 | 2018 |
| Mechanism of hydrogen peroxide formation by lytic polysaccharide monooxygenase O Caldararu, E Oksanen, U Ryde, ED Hedegård Chemical Science 10 (2), 576-586, 2019 | 52 | 2019 |
| An LRR/malectin receptor-like kinase mediates resistance to non-adapted and adapted powdery mildew fungi in barley and wheat J Rajaraman, D Douchkov, G Hensel, FL Stefanato, A Gordon, N Ereful, ... Frontiers in plant science 7, 1836, 2016 | 51 | 2016 |
| Binding-affinity predictions of HSP90 in the D3R Grand Challenge 2015 with docking, MM/GBSA, QM/MM, and free-energy simulations M Misini Ignjatović, O Caldararu, G Dong, C Munoz-Gutierrez, ... Journal of Computer-Aided Molecular Design 30, 707-730, 2016 | 51 | 2016 |
| Cell death triggering and effector recognition by Sw‐5 SD‐CNL proteins from resistant and susceptible tomato isolines to Tomato spotted wilt virus AS De Oliveira, I Koolhaas, LS Boiteux, OF Caldararu, AJ Petrescu, ... Molecular Plant Pathology 17 (9), 1442-1454, 2016 | 50 | 2016 |
| Systematic investigation of the data set dependency of protein stability predictors O Caldararu, R Mehra, TL Blundell, KP Kepp Journal of Chemical Information and Modeling 60 (10), 4772-4784, 2020 | 42 | 2020 |
| Random mutagenesis of the nucleotide‐binding domain of NRC 1 (NB‐LRR Required for Hypersensitive Response‐Associated Cell Death‐1), a downstream signalling nucleotide‐binding … DJ Sueldo, M Shimels, LN Spiridon, O Caldararu, AJ Petrescu, ... New Phytologist 208 (1), 210-223, 2015 | 39 | 2015 |
| Binding free energies in the SAMPL5 octa-acid host–guest challenge calculated with DFT-D3 and CCSD (T) O Caldararu, MA Olsson, C Riplinger, F Neese, U Ryde Journal of computer-aided molecular design 31, 87-106, 2017 | 30 | 2017 |
| A base measure of precision for protein stability predictors: structural sensitivity O Caldararu, TL Blundell, KP Kepp BMC bioinformatics 22, 1-14, 2021 | 29 | 2021 |
| Entropy–Entropy Compensation between the Protein, Ligand, and Solvent Degrees of Freedom Fine-Tunes Affinity in Ligand Binding to Galectin-3C J Wallerstein, V Ekberg, MM Ignjatović, R Kumar, O Caldararu, K Peterson, ... JACS Au 1 (4), 484-500, 2021 | 27 | 2021 |
| QM/MM study of the reaction mechanism of sulfite oxidase O Caldararu, M Feldt, D Cioloboc, MC van Severen, K Starke, RA Mata, ... Scientific Reports 8 (1), 4684, 2018 | 27 | 2018 |
| Three simple properties explain protein stability change upon mutation O Caldararu, TL Blundell, KP Kepp Journal of Chemical Information and Modeling 61 (4), 1981-1988, 2021 | 26 | 2021 |
| Does the crystal structure of vanadium nitrogenase contain a reaction intermediate? Evidence from quantum refinement L Cao, O Caldararu, U Ryde JBIC Journal of Biological Inorganic Chemistry 25, 847-861, 2020 | 23 | 2020 |
| Are crystallographic B-factors suitable for calculating protein conformational entropy? O Caldararu, R Kumar, E Oksanen, DT Logan, U Ryde Physical Chemistry Chemical Physics 21 (33), 18149-18160, 2019 | 23 | 2019 |
| Geometry and electronic structure of the P-cluster in nitrogenase studied by combined quantum mechanical and molecular mechanical calculations and quantum refinement L Cao, MC Borner, J Bergmann, O Caldararu, U Ryde Inorganic Chemistry 58 (15), 9672-9690, 2019 | 21 | 2019 |
| Binding free energies in the SAMPL6 octa-acid host–guest challenge calculated with MM and QM methods O Caldararu, MA Olsson, M Misini Ignjatović, M Wang, U Ryde Journal of computer-aided molecular design 32, 1027-1046, 2018 | 21 | 2018 |
| Refinement of protein structures using a combination of quantum-mechanical calculations with neutron and X-ray crystallographic data O Caldararu, F Manzoni, E Oksanen, DT Logan, U Ryde Acta Crystallographica Section D: Structural Biology 75 (4), 368-380, 2019 | 16 | 2019 |
