Katarina Roos
Katarina Roos
Department of Cell and Molecular Biology, Uppsala University
Geverifieerd e-mailadres voor icm.uu.se
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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
1792019
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
422009
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
392013
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
322014
Oxygen cleavage with manganese and iron in ribonucleotide reductase from Chlamydia trachomatis
K Roos, PEM Siegbahn
JBIC Journal of Biological Inorganic Chemistry 16 (4), 553-565, 2011
282011
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
252014
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 (3), 363-373, 2012
142012
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 (12), 1109-1122, 2015
72015
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
62013
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
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, ...
XVIth International Conference on Biological Inorganic CHemistry, S311-S311, 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
Manganese and Iron Heterodimers and Homodimers in Enzymes: Insights from Density Functional Theory
K Roos
Department of Physics, Stockholm University, 2012
2012
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Artikelen 1–15