Search Results - "Roos, Katarina"

OPLS3e: Extending Force Field Coverage for Drug-Like Small Molecules by Roos, Katarina, Wu, Chuanjie, Damm, Wolfgang, Reboul, Mark, Stevenson, James M, Lu, Chao, Dahlgren, Markus K, Mondal, Sayan, Chen, Wei, Wang, Lingle, Abel, Robert, Friesner, Richard A, Harder, Edward D

“…Building upon the OPLS3 force field we report on an enhanced model, OPLS3e, that further extends its coverage of medicinally relevant chemical space by…”
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Exploring visual method in the field of educational leadership: Co-creating understandings of educational leadership and authority in school organisations by Grimm, Frida, Norqvist, Lars, Roos, Katarina

“…This paper contributes to method development in educational leadership research. The focus is on a visual method and the inclusion of visual material in data…”
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Direct observation of structurally encoded metal discrimination and ether bond formation in a heterodinuclear metalloprotein by Griese, Julia J., Roos, Katarina, Cox, Nicholas, Shafaat, Hannah S., Branca, Rui M. M., Lehtiö, Janne, Gräslund, Astrid, Lubitz, Wolfgang, Siegbahn, Per E. M., Högbom, Martin

“…Although metallocofactors are ubiquitous in enzyme catalysis, how metal binding specificity arises remains poorly understood, especially in the case of metals…”
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Understanding the Structure–Activity Relationship through Density Functional Theory: A Simple Method Predicts Relative Binding Free Energies of Metalloenzyme Fragment-like Inhibitors by Vasile, Silvana, Roos, Katarina

“…Despite being involved in several human diseases, metalloenzymes are targeted by a small percentage of FDA-approved drugs. Development of novel and efficient…”
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Potency Prediction of β‑Secretase (BACE-1) Inhibitors Using Density Functional Methods by Roos, Katarina, Viklund, Jenny, Meuller, Johan, Kaspersson, Karin, Svensson, Mats

“…Scoring potency is a main challenge for structure based drug design. Inductive effects of subtle variations in the ligand are not possible to accurately…”
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Structure of a ribonucleotide reductase R2 protein radical by Lebrette, Hugo, Srinivas, Vivek, John, Juliane, Aurelius, Oskar, Kumar, Rohit, Lundin, Daniel, Brewster, Aaron S, Bhowmick, Asmit, Sirohiwal, Abhishek, Kim, In-Sik, Gul, Sheraz, Pham, Cindy, Sutherlin, Kyle D, Simon, Philipp, Butryn, Agata, Aller, Pierre, Orville, Allen M, Fuller, Franklin D, Alonso-Mori, Roberto, Batyuk, Alexander, Sauter, Nicholas K, Yachandra, Vittal K, Yano, Junko, Kaila, Ville R I, Sjöberg, Britt-Marie, Kern, Jan, Roos, Katarina, Högbom, Martin

“…Aerobic ribonucleotide reductases (RNRs) initiate synthesis of DNA building blocks by generating a free radical within the R2 subunit; the radical is…”
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Potency Prediction of [Beta]-Secretase (BACE-1) Inhibitors Using Density Functional Methods by Roos, Katarina, Viklund, Jenny, Meuller, Johan, Kaspersson, Karin, Svensson, Mats

“…Scoring potency is a main challenge for structure based drug design. Inductive effects of subtle variations in the ligand are not possible to accurately…”
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Local policies and local government legitimacy. The Swedish case by Roos, Katarina, Lidström, Anders

“…Do local policies improve local government legitimacy and how do different forms of legitimacy relate to each other? These questions are analysed on the basis…”
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Electronic Structural Flexibility of Heterobimetallic Mn/Fe Cofactors: R2lox and R2c Proteins by Shafaat, Hannah S, Griese, Julia J, Pantazis, Dimitrios A, Roos, Katarina, Andersson, Charlotta S, Popović-Bijelić, Ana, Gräslund, Astrid, Siegbahn, Per E. M, Neese, Frank, Lubitz, Wolfgang, Högbom, Martin, Cox, Nicholas

“…The electronic structure of the Mn/Fe cofactor identified in a new class of oxidases (R2lox) described by Andersson and Högbom [Proc. Natl. Acad. Sci. U.S.A…”
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Density Functional Theory Study of the Manganese-Containing Ribonucleotide Reductase from Chlamydia trachomatis: Why Manganese Is Needed in the Active Complex by Roos, Katarina, Siegbahn, Per E. M

“…The active center of Chlamydia trachomatis (Ct) ribonucleotide reductase (RNR) has been studied using B3LYP hybrid density functional theory. Class Ic Ct RNR…”
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Oxygen cleavage with manganese and iron in ribonucleotide reductase from Chlamydia trachomatis by Roos, Katarina, Siegbahn, Per E. M.

“…The oxygen cleavage in Chlamydia trachomatis ribonucleotide reductase (RNR) has been studied using B3LYP* hybrid density functional theory. Class Ic…”
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Predicting the relative binding affinity of mineralocorticoid receptor antagonists by density functional methods by Roos, Katarina, Hogner, Anders, Ogg, Derek, Packer, Martin J., Hansson, Eva, Granberg, Kenneth L., Evertsson, Emma, Nordqvist, Anneli

“…In drug discovery, prediction of binding affinity ahead of synthesis to aid compound prioritization is still hampered by the low throughput of the more…”
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Activation of Dimanganese Class Ib Ribonucleotide Reductase by Hydrogen Peroxide: Mechanistic Insights from Density Functional Theory by Roos, Katarina, Siegbahn, Per E. M

“…Activation of manganese-dependent class Ib ribonucleotide reductase by hydrogen peroxide was modeled using B3LYP* hybrid density functional theory. Class Ib…”
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A comparison of two-electron chemistry performed by the manganese and iron heterodimer and homodimers by Roos, Katarina, Siegbahn, Per E. M.

“…Two-electron chemistry with an iron dimer, a manganese dimer, and a manganese–iron dimer as a catalyst has been modeled using B3LYP* hybrid density functional…”
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