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DC (Barcelona, Spain), ISSN 1139-5559, 02/2009, Issue 17-18, pp. 109 - 114
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 06/2015, Volume 137, Issue 24, pp. 7528 - 7547
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 11/2011, Volume 50, Issue 46, pp. 10897 - 10901
Journal Article
1972, Biblioteca profesional de ANABA. Bibliografías, Volume 1, 189
Book
Current Opinion in Chemical Biology, ISSN 1367-5931, 12/2019, Volume 53, pp. 183 - 191
Modeling catalysis in carbohydrate-active enzymes is a daunting challenge because of the high flexibility and diversity of both enzymes and carbohydrates.... 
Molecular dynamics | Enzyme mechanisms | Quantum mechanics/molecular mechanics | Metadynamics | Sugar conformation | Glycosidases
Journal Article
Wiley Interdisciplinary Reviews: Computational Molecular Science, ISSN 1759-0876, 07/2013, Volume 3, Issue 4, pp. 393 - 407
Journal Article
Wiley Interdisciplinary Reviews: Computational Molecular Science, ISSN 1759-0876, 07/2013, Volume 3, Issue 4, pp. 393 - 407
Journal Article
Chemistry - A European Journal, ISSN 0947-6539, 04/2018, Volume 24, Issue 20, pp. 5388 - 5395
Catalase-peroxidases (KatGs) are bifunctional enzymes exhibiting both peroxidase and substantial catalase activities. It is widely recognized from experiments... 
Protons | Tyrosine | Enzymes | Analysis | Heme | Tryptophan | Electron transport | Coupling (molecular) | Catalase | Quantum mechanics | Methionine | Electron transfer | Peroxidase | Bifunctional enzymes | Electrons | Structure-function relationships
Journal Article
Chemistry - A European Journal, ISSN 0947-6539, 04/2018, Volume 24, Issue 20
Nature has evolved a unique covalent M‐Y‐W adduct in the active site of catalase−peroxidase (KatGs) to catalyze the decomposition of exessive hydrogen peroxide... 
Protons | Tyrosine | Tryptophan | Electron transport | Hydrogen peroxide | Catalase | Decomposition reactions | Methionine | Electron transfer | Peroxidase | Electrons
Journal Article
Chemistry - A European Journal, ISSN 0947-6539, 04/2018, Volume 24, Issue 20, pp. 5388 - 5395
Catalase-peroxidases (KatGs) are bifunctional enzymes exhibiting both peroxidase and substantial catalase activities. It is widely recognized from experiments... 
metadynamics | KatG | QM/MM | catalase | PCET | Protons | Catalytic Domain | Electron Transport | Oxidation-Reduction | Free Radicals - chemistry | Tryptophan - chemistry | Molecular Dynamics Simulation | Heme - chemistry | Methionine - chemistry | Peroxidases - chemistry | Oxygen - chemistry | Protein Conformation | Histidine - chemistry | Tyrosine - chemistry | Catalase - chemistry
Journal Article
Chemistry – A European Journal, ISSN 0947-6539, 04/2018, Volume 24, Issue 20, p. n/a
Nature has evolved a unique covalent M‐Y‐W adduct in the active site of catalase−peroxidase (KatGs) to catalyze the decomposition of exessive hydrogen peroxide... 
metadynamics | KatG | QM/MM | catalase | PCET
Journal Article
Chemistry – A European Journal, ISSN 0947-6539, 04/2018, Volume 24, Issue 20, pp. 5388 - 5395
Catalase–peroxidases (KatGs) are bifunctional enzymes exhibiting both peroxidase and substantial catalase activities. It is widely recognized from experiments... 
metadynamics | KatG | QM/MM | catalase | PCET
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 01/2014, Volume 53, Issue 4, pp. 1087 - 1091
Journal Article