| Interplay between conformational entropy and solvation entropy in protein–ligand binding ML Verteramo, O Stenstrom, MM Ignjatovic, O Caldararu, MA Olsson, ... Journal of the American Chemical Society 141 (5), 2012-2026, 2019 | 128 | 2019 |
| Comparison of QM/MM methods to obtain ligand-binding free energies MA Olsson, U Ryde Journal of chemical theory and computation 13 (5), 2245-2253, 2017 | 64 | 2017 |
| Converging ligand‐binding free energies obtained with free‐energy perturbations at the quantum mechanical level MA Olsson, P Söderhjelm, U Ryde Journal of Computational Chemistry 37 (17), 1589-1600, 2016 | 52 | 2016 |
| 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 | 31 | 2017 |
| Structure and Energetics of Ligand–Fluorine Interactions with Galectin‐3 Backbone and Side‐Chain Amides: Insight into Solvation Effects and Multipolar Interactions R Kumar, MM Ignjatović, K Peterson, M Olsson, H Leffler, U Ryde, ... ChemMedChem 14 (16), 1528-1536, 2019 | 28 | 2019 |
| Relative ligand-binding free energies calculated from multiple short QM/MM MD simulations C Steinmann, MA Olsson, U Ryde Journal of chemical theory and computation 14 (6), 3228-3237, 2018 | 28 | 2018 |
| 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 | 22 | 2018 |
| Binding affinities of the farnesoid X receptor in the D3R Grand Challenge 2 estimated by free-energy perturbation and docking MA Olsson, AT García-Sosa, U Ryde Journal of Computer-Aided Molecular Design 32, 211-224, 2018 | 13 | 2018 |
| QM/MM free-energy perturbation and other methods to estimate ligand-binding affinities M Olsson | | 2018 |
| Relative binding affinities of the farnesoid X receptor in the D3R Grand Challenge 2 estimated by free-energy perturbation MA Olsson, AT García-Sosa, U Ryde | | 2017 |
Octav CaldararuZealand PharmaBestätigte E-Mail-Adresse bei zealandpharma.com
