about
Retinaldehyde is a substrate for human aldo-keto reductases of the 1C subfamilyThe structures and electronic configuration of compound I intermediates of Helicobacter pylori and Penicillium vitale catalases determined by X-ray crystallography and QM/MM density functional theory calculationsStructural basis for the high all-trans-retinaldehyde reductase activity of the tumor marker AKR1B10Essential Role of Proximal Histidine-Asparagine Interaction in Mammalian PeroxidasesAnalysis of the reaction coordinate of alpha-L-fucosidases: a combined structural and quantum mechanical approachRe-engineering specificity in 1,3-1, 4-β-glucanase to accept branched xyloglucan substratesCombined Inhibitor Free-Energy Landscape and Structural Analysis Reports on the Mannosidase Conformational CoordinateThe reaction coordinate of a bacterial GH47 α-mannosidase: a combined quantum mechanical and structural approachStructural analysis and insights into the glycon specificity of the rice GH1 Os7BGlu26 β-D-mannosidaseBinding of the antitubercular pro-drug isoniazid in the heme access channel of catalase-peroxidase (KatG). A combined structural and metadynamics investigationSubstrate-guided front-face reaction revealed by combined structural snapshots and metadynamics for the polypeptide N-acetylgalactosaminyltransferase 2Evidence for a boat conformation at the transition state of GH76 α-1,6-mannanases--key enzymes in bacterial and fungal mannoprotein metabolismA Trapped Covalent Intermediate of a Glycoside Hydrolase on the Pathway to Transglycosylation. Insights from Experiments and Quantum Mechanics/Molecular Mechanics SimulationsThe conformational free energy landscape of beta-D-glucopyranose. Implications for substrate preactivation in beta-glucoside hydrolasesContribution of Shape and Charge to the Inhibition of a Family GH99 endo-α-1,2-MannanaseConformational analyses of the reaction coordinate of glycosidases.Hydroxide and proton migration in aquaporins.Ammonium recruitment and ammonia transport by E. coli ammonia channel AmtBAldo-keto reductases from the AKR1B subfamily: retinoid specificity and control of cellular retinoic acid levels.Structures of the substrate-free and product-bound forms of HmuO, a heme oxygenase from corynebacterium diphtheriae: x-ray crystallography and molecular dynamics investigation.The dynamic role of distal side residues in heme hydroperoxidase catalysis. Interplay between X-ray crystallography and ab initio MD simulations.Reaction Mechanisms in Carbohydrate-Active Enzymes: Glycoside Hydrolases and Glycosyltransferases. Insights from ab Initio Quantum Mechanics/Molecular Mechanics Dynamic Simulations.The reaction mechanism of retaining glycosyltransferases.The molecular mechanism of the ligand exchange reaction of an antibody against a glutathione-coated gold cluster.Enzymatic Cleavage of Glycosidic Bonds: Strategies on How to Set Up and Control a QM/MM Metadynamics Simulation.A β-Mannanase with a Lysozyme-like Fold and a Novel Molecular Catalytic Mechanism.Dynamic interplay between catalytic and lectin domains of GalNAc-transferases modulates protein O-glycosylation.1,6-Cyclophellitol Cyclosulfates: A New Class of Irreversible Glycosidase InhibitorSequential Uncaging with Green Light can be Achieved by Fine-Tuning the Structure of a Dicyanocoumarin Chromophore.Carba-cyclophellitols Are Neutral Retaining-Glucosidase Inhibitors.A neutral zwitterionic molecular solid.The conformational free-energy landscape of β-D-mannopyranose: evidence for a (1)S(5) → B(2,5) → (O)S(2) catalytic itinerary in β-mannosidases.Modulation of Abeta42 fibrillogenesis by glycosaminoglycan structure.On the role of water in peroxidase catalysis: a theoretical investigation of HRP compound I formation.The molecular mechanism of the catalase reaction.Formation of a covalent glycosyl-enzyme species in a retaining glycosyltransferase.Unravelling the intrinsic features of NO binding to iron(II)- and iron(III)-hemes.Protonation state of the equatorial ligands and dynamics of the OH...O units in a cobaloxime biomimetic.Interdependence of redox state, hydrogen bonding, anion recognition and charge partition in crystals of (EDT-TTF-CONHMe)6 [Re6Se8(CN)6] (CH3CN)2(CH2Cl2)2.Structure of Helicobacter pylori catalase, with and without formic acid bound, at 1.6 A resolution.
P50
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P50
description
hulumtuese
@sq
onderzoeker
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researcher
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ricercatrice
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հետազոտող
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name
Carme Rovira
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Carme Rovira
@en
Carme Rovira
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Carme Rovira
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Carme Rovira
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type
label
Carme Rovira
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Carme Rovira
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Carme Rovira
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Carme Rovira
@nl
Carme Rovira
@sl
prefLabel
Carme Rovira
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Carme Rovira
@en
Carme Rovira
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Carme Rovira
@nl
Carme Rovira
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P214
P1053
K-5195-2014
P106
P1153
35451936000
P1580
P21
P214
P2798
P31
P3829
P496
0000-0003-1477-5010
P734
P735
P7859
viaf-316751416