Modeling catalytic reaction mechanisms in glycoside hydrolases von Coines, Joan, Raich, Lluís, Rovira, Carme

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Molecular-Scale Ligand Effects in Small Gold–Thiolate Nanoclusters von Chevrier, Daniel M, Raich, Lluís, Rovira, Carme, Das, Anindita, Luo, Zhentao, Yao, Qiaofeng, Chatt, Amares, Xie, Jianping, Jin, Rongchao, Akola, Jaakko, Zhang, Peng

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Discovery of a hidden transient state in all bromodomain families von Raich, Lluís, Meier, Katharina, Günther, Judith, Christ, Clara D., Noé, Frank, Olsson, Simon

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Camostat mesylate inhibits SARS-CoV-2 activation by TMPRSS2-related proteases and its metabolite GBPA exerts antiviral activity von Hoffmann, Markus, Hofmann-Winkler, Heike, Smith, Joan C., Krüger, Nadine, Arora, Prerna, Sørensen, Lambert K., Søgaard, Ole S., Hasselstrøm, Jørgen Bo, Winkler, Michael, Hempel, Tim, Raich, Lluís, Olsson, Simon, Danov, Olga, Jonigk, Danny, Yamazoe, Takashi, Yamatsuta, Katsura, Mizuno, Hirotaka, Ludwig, Stephan, Noé, Frank, Kjolby, Mads, Braun, Armin, Sheltzer, Jason M., Pöhlmann, Stefan

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A Single Point Mutation Converts GH84 O‑GlcNAc Hydrolases into Phosphorylases: Experimental and Theoretical Evidence von Teze, David, Coines, Joan, Raich, Lluís, Kalichuk, Valentina, Solleux, Claude, Tellier, Charles, André-Miral, Corinne, Svensson, Birte, Rovira, Carme

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Molecular mechanism of inhibiting the SARS-CoV-2 cell entry facilitator TMPRSS2 with camostat and nafamostat von Hempel, Tim, Raich, Lluís, Olsson, Simon, Azouz, Nurit P, Klingler, Andrea M, Hoffmann, Markus, Pöhlmann, Stefan, Rothenberg, Marc E, Noé, Frank

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A Trapped Covalent Intermediate of a Glycoside Hydrolase on the Pathway to Transglycosylation. Insights from Experiments and Quantum Mechanics/Molecular Mechanics Simulations von Raich, Lluís, Borodkin, Vladimir, Fang, Wenxia, Castro-López, Jorge, van Aalten, Daan M. F, Hurtado-Guerrero, Ramón, Rovira, Carme

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The molecular mechanism of the ligand exchange reaction of an antibody against a glutathione-coated gold cluster von Rojas-Cervellera, Víctor, Raich, Lluís, Akola, Jaakko, Rovira, Carme

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The complete conformational free energy landscape of β-xylose reveals a two-fold catalytic itinerary for β-xylanases von Iglesias-Fernández, Javier, Raich, Lluís, Ardèvol, Albert, Rovira, Carme

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Palladium-mediated enzyme activation suggests multiphase initiation of glycogenesis von Bilyard, Matthew K., Bailey, Henry J., Raich, Lluís, Gafitescu, Maria A., Machida, Takuya, Iglésias-Fernández, Javier, Lee, Seung Seo, Spicer, Christopher D., Rovira, Carme, Yue, Wyatt W., Davis, Benjamin G.

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Can an Alcohol Act As an Acid/Base Catalyst in Water Solution? An Experimental and Theoretical Study of Imidazole Catalysis of the Aqueous Morita–Baylis–Hillman Reaction von Raich, Lluís, Santos, Hugo, Gomes, Juliana C, Rodrigues, Manoel T, Galaverna, Renan, Eberlin, Marcos N, Coelho, Fernando, Rovira, Carme, Moyano, Albert

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Selective Derivatization of N‑Terminal Cysteines Using Cyclopentenediones von Brun, Omar, Agramunt, Jordi, Raich, Lluis, Rovira, Carme, Pedroso, Enrique, Grandas, Anna

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An Epoxide Intermediate in Glycosidase Catalysis von Sobala, Lukasz F, Speciale, Gaetano, Zhu, Sha, Raich, Lluı́s, Sannikova, Natalia, Thompson, Andrew J, Hakki, Zalihe, Lu, Dan, Shamsi Kazem Abadi, Saeideh, Lewis, Andrew R, Rojas-Cervellera, Vı́ctor, Bernardo-Seisdedos, Ganeko, Zhang, Yongmin, Millet, Oscar, Jiménez-Barbero, Jesús, Bennet, Andrew J, Sollogoub, Matthieu, Rovira, Carme, Davies, Gideon J, Williams, Spencer J

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Conformational Analysis of the Mannosidase Inhibitor Kifunensine: A Quantum Mechanical and Structural Approach von Males, Alexandra, Raich, Lluís, Williams, Spencer J., Rovira, Carme, Davies, Gideon J.

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Contribution of Shape and Charge to the Inhibition of a Family GH99 endo-α-1,2-Mannanase von Petricevic, Marija, Sobala, Lukasz F, Fernandes, Pearl Z, Raich, Lluís, Thompson, Andrew J, Bernardo-Seisdedos, Ganeko, Millet, Oscar, Zhu, Sha, Sollogoub, Matthieu, Jiménez-Barbero, Jesús, Rovira, Carme, Davies, Gideon J, Williams, Spencer J

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The Molecular Mechanism of Substrate Recognition and Catalysis of the Membrane Acyltransferase PatA from Mycobacteria von Tersa, Montse, Raich, Lluís, Albesa-Jové, David, Trastoy, Beatriz, Prandi, Jacques, Gilleron, Martine, Rovira, Carme, Guerin, Marcelo E

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Synergistic inhibition of SARS-CoV-2 cell entry by otamixaban and covalent protease inhibitors: pre-clinical assessment of pharmacological and molecular properties von Hempel, Tim, Elez, Katarina, Krüger, Nadine, Raich, Lluís, Shrimp, Jonathan H, Danov, Olga, Jonigk, Danny, Braun, Armin, Shen, Min, Hall, Matthew D, Pöhlmann, Stefan, Hoffmann, Markus, Noé, Frank

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4‐O‐Substituted Glucuronic Cyclophellitols are Selective Mechanism‐Based Heparanase Inhibitors von Borlandelli, Valentina, Armstrong, Zachary, Nin‐Hill, Alba, Codée, Jeroen D. C., Raich, Lluís, Artola, Marta, Rovira, Carme, Davies, Gideon J., Overkleeft, Herman S.

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α- d -Gal-cyclophellitol cyclosulfamidate is a Michaelis complex analog that stabilizes therapeutic lysosomal α-galactosidase A in Fabry disease von Artola, Marta, Hedberg, Christinne, Rowland, Rhianna J., Raich, Lluís, Kytidou, Kassiani, Wu, Liang, Schaaf, Amanda, Ferraz, Maria Joao, van der Marel, Gijsbert A., Codée, Jeroen D. C., Rovira, Carme, Aerts, Johannes M. F. G., Davies, Gideon J., Overkleeft, Herman S.

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Structural and Mechanistic Insights into the Catalytic-Domain-Mediated Short-Range Glycosylation Preferences of GalNAc-T4 von de las Rivas, Matilde, Paul Daniel, Earnest James, Coelho, Helena, Lira-Navarrete, Erandi, Raich, Lluis, Compañón, Ismael, Diniz, Ana, Lagartera, Laura, Jiménez-Barbero, Jesús, Clausen, Henrik, Rovira, Carme, Marcelo, Filipa, Corzana, Francisco, Gerken, Thomas A, Hurtado-Guerrero, Ramon

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