Resultats globals: 7 registres trobats en 0.02 segons.
Articles, 6 registres trobats
Documents de recerca, 1 registres trobats
Articles 6 registres trobats  
1.
29 p, 20.1 MB Hydroperoxidation of Docosahexaenoic Acid by Human ALOX12 and pigALOX15-mini-LOX / Canyelles-Niño, Miquel (Universitat Autònoma de Barcelona. Departament de Química) ; González-Lafont, Àngels (Universitat Autònoma de Barcelona. Institut de Biotecnologia i de Biomedicina "Vicent Villar Palasí") ; Lluch López, Josep Maria (Universitat Autònoma de Barcelona. Institut de Biotecnologia i de Biomedicina "Vicent Villar Palasí")
Human lipoxygenase 12 (hALOX12) catalyzes the conversion of docosahexaenoic acid (DHA) into mainly 14S-hydroperoxy-4Z,7Z,10Z,12E,16Z,19Z-docosahexaenoic acid (14S-H(p)DHA). This hydroperoxidation reaction is followed by an epoxidation and hydrolysis process that finally leads to maresin 1 (MaR1), a potent bioactive specialized pro-resolving mediator (SPM) in chronic inflammation resolution. [...]
2023 - 10.3390/ijms24076064
International journal of molecular sciences, Vol. 24, Issue 7 (April 2023) , art. 6064  
2.
36 p, 1.2 MB Accounting for the instantaneous disorder in the enzyme-substrate Michaelis complex to calculate the Gibbs free energy barrier of an enzyme reaction / Romero Tellez, Sonia (Universitat Autònoma de Barcelona. Institut de Biotecnologia i de Biomedicina "Vicent Villar Palasí") ; Cruz Saez, Alejandro (Universitat Autònoma de Barcelona. Departament de Química) ; Masgrau, Laura (Universitat Autònoma de Barcelona. Institut de Biotecnologia i de Biomedicina "Vicent Villar Palasí") ; González-Lafont, Àngels (Universitat Autònoma de Barcelona. Institut de Biotecnologia i de Biomedicina "Vicent Villar Palasí") ; Lluch López, Josep Maria (Universitat Autònoma de Barcelona. Departament de Química)
Many enzyme reactions present instantaneous disorder. These dynamic fluctuations in the enzyme-substrate Michaelis complexes generate a wide range of energy barriers that cannot be experimentally observed, but that determine the measured kinetics of the reaction. [...]
2021 - 10.1039/d1cp01338f
Physical Chemistry Chemical Physics, Vol. 23 (June 2021) , p. 13042-13054  
3.
23 p, 12.3 MB Theoretical Characterization of the Step-by-Step Mechanism of Conversion of Leukotriene A4 to Leukotriene B4 Catalysed by the Enzyme Leukotriene A4 Hydrolase / Canyelles-Niño, Miquel (Universitat Autònoma de Barcelona. Departament de Química) ; González-Lafont, Àngels (Universitat Autònoma de Barcelona. Departament de Química) ; Lluch López, Josep Maria (Universitat Autònoma de Barcelona. Departament de Química)
LTA H is a bifunctional zinc metalloenzyme that converts leukotriene A (LTA) into leukotriene B (LTB), one of the most potent chemotactic agents involved in acute and chronic inflammatory diseases. In this reaction, LTA H acts as an epoxide hydrolase with a unique and fascinating mechanism, which includes the stereoselective attachment of one water molecule to the carbon backbone of LTA several methylene units away from the epoxide moiety. [...]
2022 - 10.3390/ijms23063140
International journal of molecular sciences, Vol. 23 Núm. 6 (Març 2022) , p. 3140  
4.
13 p, 8.3 MB Understanding the molecular mechanism of the Ala-versus-Gly concept controlling the pProduct specificity in reactions catalyzed by lipoxygenases : a combined molecular dynamics and QM/MM study of coral 8R-lipoxygenase / Saura Martínez, Patricia (Universitat Autònoma de Barcelona. Institut de Biotecnologia i de Biomedicina "Vicent Villar Palasí") ; Suardíaz, Reynier (King's College London. Department of Chemistry) ; Masgrau, Laura (Universitat Autònoma de Barcelona. Departament de Bioquímica i de Biologia Molecular) ; González-Lafont, Àngels (Universitat Autònoma de Barcelona. Institut de Biotecnologia i de Biomedicina "Vicent Villar Palasí") ; Rosta, Edina (King's College London. Department of Chemistry) ; Lluch López, Josep Maria (Universitat Autònoma de Barcelona. Departament de Química)
Lipoxygenases (LOXs) are a family of enzymes that catalyze the highly specific hydroperoxidation of polyunsaturated fatty acids, such as arachidonic acid. Different stereo- or/and regioisomer hydroperoxidation products lead later to different metabolites that exert opposite physiological effects in the animal body and play a central role in inflammatory processes. [...]
2017 - 10.1021/acscatal.7b00842
ACS catalysis, Vol. 7, issue 7 (July 2017) , p. 4854-4866  
5.
19 p, 2.2 MB Comparing hydrolysis and transglycosylation reactions catalyzed by Thermus thermophilus β-glycosidase. A combined MD and QM/MM study / Romero Tellez, Sonia (Universitat Autònoma de Barcelona. Institut de Biotecnologia i de Biomedicina "Vicent Villar Palasí") ; Lluch López, Josep Maria (Universitat Autònoma de Barcelona. Institut de Biotecnologia i de Biomedicina "Vicent Villar Palasí") ; González-Lafont, Àngels (Universitat Autònoma de Barcelona. Departament de Química) ; Masgrau, Laura (Universitat Autònoma de Barcelona. Institut de Biotecnologia i de Biomedicina "Vicent Villar Palasí")
The synthesis of oligosaccharides and other carbohydrate derivatives is of relevance for the advancement of glycosciences both at the fundamental and applied level. For many years, glycosyl hydrolases (GHs) have been explored to catalyze the synthesis of glycosidic bonds. [...]
2019 - 10.3389/fchem.2019.00200
Frontiers in chemistry, Vol. 7 (April 2019) , art. 200  
6.
30 p, 1.5 MB QM/MM Molecular Dynamics Studies of Metal Binding Proteins / Vidossich, Pietro (Universitat Autònoma de Barcelona. Departament de Química) ; Magistrato, Alessandra (CNR-IOM-Democritos National Simulation Center)
Mixed quantum-classical (quantum mechanical/molecular mechanical (QM/MM)) simulations have strongly contributed to providing insights into the understanding of several structural and mechanistic aspects of biological molecules. [...]
2014 - 10.3390/biom4030616
Biomolecules, Vol. 4 (july 2014) , p. 616-645  

Documents de recerca 1 registres trobats  
1.
200 p, 3.7 MB Theoretical Study of the Catalytic Mechanism of Retaining Glycosyltransferases / Gómez Martínez, Hansel ; Masgrau i Fontanet, Laura, dir. ; Lluch López, Josep Maria, dir. ; Universitat Autònoma de Barcelona. Departament de Química
Las Glicosiltransferasas (GTs) son las enzimas responsables de la síntesis de glicanos, las moléculas orgánicas más abundantes en la naturaleza. Su relevancia biológica hace necesario el conocimiento de su mecanismo catalítico, que es todavía cuestión de debate en el caso de las GTs con retención de configuración. [...]
Glycosyltransferases (GTs) are responsible for glycans' biosynthesis, the most abundant organic molecules in nature. Their biological relevance makes necessary the knowledge of their catalytic mechanism, which in the case of retaining GTs is still a matter of debate. [...]

[Barcelona] : Universitat Autònoma de Barcelona, 2014  

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