| OPLS3e: Extending force field coverage for drug-like small molecules K Roos, C Wu, W Damm, M Reboul, JM Stevenson, C Lu, MK Dahlgren, ... Journal of chemical theory and computation 15 (3), 1863-1874, 2019 | 878 | 2019 |
| Direct observation of structurally encoded metal discrimination and ether bond formation in a heterodinuclear metalloprotein JJ Griese, K Roos, N Cox, HS Shafaat, RMM Branca, J Lehtiö, A Gräslund, ... Proceedings of the National Academy of Sciences 110 (43), 17189-17194, 2013 | 59 | 2013 |
| Density Functional Theory Study of the Manganese-Containing Ribonucleotide Reductase from Chlamydia trachomatis: Why Manganese Is Needed in the Active … K Roos, PEM Siegbahn Biochemistry 48 (9), 1878-1887, 2009 | 48 | 2009 |
| Electronic structural flexibility of heterobimetallic Mn/Fe cofactors: R2lox and R2c proteins HS Shafaat, JJ Griese, DA Pantazis, K Roos, CS Andersson, ... Journal of the American Chemical Society 136 (38), 13399-13409, 2014 | 44 | 2014 |
| Oxygen cleavage with manganese and iron in ribonucleotide reductase from Chlamydia trachomatis K Roos, PEM Siegbahn JBIC Journal of Biological Inorganic Chemistry 16, 553-565, 2011 | 31 | 2011 |
| Potency prediction of β-secretase (BACE-1) inhibitors using density functional methods K Roos, J Viklund, J Meuller, K Kaspersson, M Svensson Journal of Chemical Information and Modeling 54 (3), 818-825, 2014 | 28 | 2014 |
| A comparison of two-electron chemistry performed by the manganese and iron heterodimer and homodimers K Roos, PEM Siegbahn JBIC Journal of Biological Inorganic Chemistry 17, 363-373, 2012 | 14 | 2012 |
| Predicting the relative binding affinity of mineralocorticoid receptor antagonists by density functional methods K Roos, A Hogner, D Ogg, MJ Packer, E Hansson, KL Granberg, ... Journal of computer-aided molecular design 29, 1109-1122, 2015 | 8 | 2015 |
| Activation of dimanganese class Ib ribonucleotide reductase by hydrogen peroxide: mechanistic insights from density functional theory K Roos, PEM Siegbahn Inorganic Chemistry 52 (8), 4173-4184, 2013 | 8 | 2013 |
| Structure of a ribonucleotide reductase R2 protein radical H Lebrette, V Srinivas, J John, O Aurelius, R Kumar, D Lundin, ... Science 382 (6666), 109-113, 2023 | 7 | 2023 |
| Understanding the Structure–Activity Relationship through Density Functional Theory: A Simple Method Predicts Relative Binding Free Energies of Metalloenzyme Fragment-like … S Vasile, K Roos ACS omega 8 (24), 21438-21449, 2023 | 3 | 2023 |
| Exploring physics-based methods for predicting protein-ligand binding K Roos, R Friesner ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 251, 2016 | | 2016 |
| Structure, function and assembly of an oxygen-activating heterodinuclear Mn/Fe cofactor JJ Griese, K Roos, N Cox, HS Shafaat, RMM Branca, J Lehtio, A Graslund, ... JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY 19, S770-S770, 2014 | | 2014 |
| Assembly of an oxygen-activating heterodinuclear manganese/iron cofactor JJ Griese, A Graslund, M Hogbom, K Roos, PE Siegbahn, N Cox, ... Journal of Biological Inorganic Chemistry 19, S278-S278, 2014 | | 2014 |
| Potency Prediction beta-Sectretase (BACE-1) and Matrix Metalloproteinase (MMP) Inhibitors with Electronic Variations in the Core Structures K Roos, MM af Rosenschold, M Lepisto, E Evertsson, J Viklund, ... JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY 19, S683-S683, 2014 | | 2014 |
| Probing the electronic structure of the heterobimetallic Mn/Fe cofactor of the R2lox proteins using advanced EPR techniques HS Shafaat, DA Pantazis, F Neese, W Lubitz, N Cox, JJ Griese, ... JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY 19, S311-S311, 2014 | | 2014 |
| Manganese and Iron Heterodimers and Homodimers in Enzymes: Insights from Density Functional Theory K Roos Department of Physics, Stockholm University, 2012 | | 2012 |
