Works by González-Lafont, Àngels
Results: 29
Kinetic Study on the Reaction of OH Radical with Dimethyl Sulfide in the Absence of Oxygen.
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- ChemPhysChem, 2007, v. 8, n. 2, p. 255, doi. 10.1002/cphc.200600398
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- Article
Pressure Dependence in the Methyl Vinyl Ketone+OH and Methacrolein+OH Oxidation Reactions: An Electronic Structure Study.
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- ChemPhysChem, 2005, v. 6, n. 8, p. 1567, doi. 10.1002/cphc.200500115
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- Article
Is Regioselectivity in the Enzyme-Catalyzed Hydroperoxidation of Arachidonic Acid Necessarily Determined by Hydrogen Abstraction? The Case of Rabbit Leu597Ala/Ile663Ala ALOX15 Mutant.
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- ChemPhysChem, 2016, v. 17, n. 20, p. 3321, doi. 10.1002/cphc.201600534
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- Article
Introducing Mutations to Modify the C13/C9 Ratio in Linoleic Acid Oxygenations Catalyzed by Rabbit 15-Lipoxygenase: A QM/MM and MD Study.
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- ChemPhysChem, 2014, v. 15, n. 18, p. 4049, doi. 10.1002/cphc.201402471
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- Article
Regio- and Stereospecificity in the Oxygenation of Arachidonic Acid Catalyzed by Leu597 Mutants of Rabbit 15-Lipoxygenase: A QM/MM Study.
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- ChemPhysChem, 2014, v. 15, n. 11, p. 2303, doi. 10.1002/cphc.201402045
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On the Regio- and Stereospecificity of Arachidonic Acid Peroxidation Catalyzed by Mammalian 15-Lypoxygenases: A Combined Molecular Dynamics and QM/MM.
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- ChemPhysChem, 2013, v. 14, n. 16, p. 3777, doi. 10.1002/cphc.201300629
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A variational transition state theory description of periselectivity effects on cycloadditions of ketenes with cyclopentadiene.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 4-6, p. 569, doi. 10.1007/s00214-010-0792-9
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- Article
Benchmark calculations on models of the phosphoryl transfer reaction catalyzed by protein kinase A.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 124, n. 3/4, p. 197, doi. 10.1007/s00214-009-0600-6
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Formation pathways of CH<sub>3</sub>SOH from CH<sub>3</sub>S(OH)CH<sub>3</sub> in the presence of O<sub>2</sub>: a theoretical study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 123, n. 1/2, p. 93, doi. 10.1007/s00214-009-0547-7
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The curvature of the Arrhenius plots predicted by conventional canonical transition-state theory in the absence of tunneling.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2003, v. 110, n. 5, p. 352, doi. 10.1007/s00214-003-0484-9
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A QM/MM study of the associative mechanism for the phosphorylation reaction catalyzed by protein kinase A and its D166A mutant.
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- Journal of Computer-Aided Molecular Design, 2014, v. 28, n. 11, p. 1077, doi. 10.1007/s10822-014-9786-3
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Kinetic isotope effects in chemical and biochemical reactions: physical basis and theoretical methods of calculation.
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- WIREs: Computational Molecular Science, 2016, v. 6, n. 5, p. 584, doi. 10.1002/wcms.1268
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- Article
Variational transition-state theory study of the rate constant of the DMS·OH scavenging reaction by O<sub>2</sub>.
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- Journal of Computational Chemistry, 2011, v. 32, n. 10, p. 2104, doi. 10.1002/jcc.21793
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A PM3/d specific reaction parameterization for iron atom in the hydrogen abstraction catalyzed by soybean lipoxygenase-1.
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- Journal of Computational Chemistry, 2007, v. 28, n. 6, p. 997, doi. 10.1002/jcc.20609
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Electronic structure study of the initiation routes of the dimethyl sulfide oxidation by OH.
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- Journal of Computational Chemistry, 2005, v. 26, n. 6, p. 569, doi. 10.1002/jcc.20190
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- Article
Testing Electronic Structure Methods for Describing Intermolecular H · · · H Interactions in Supramolecular Chemistry.
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- Journal of Computational Chemistry, 2004, v. 25, n. 1, p. 99, doi. 10.1002/jcc.10371
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- Article
Functional Characterization of Mouse and Human Arachidonic Acid Lipoxygenase 15B (ALOX15B) Orthologs and of Their Mutants Exhibiting Humanized and Murinized Reaction Specificities.
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- International Journal of Molecular Sciences, 2023, v. 24, n. 12, p. 10046, doi. 10.3390/ijms241210046
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Hydroperoxidation of Docosahexaenoic Acid by Human ALOX12 and pigALOX15-mini-LOX.
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- International Journal of Molecular Sciences, 2023, v. 24, n. 7, p. 6064, doi. 10.3390/ijms24076064
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Theoretical Characterization of the Step-by-Step Mechanism of Conversion of Leukotriene A 4 to Leukotriene B 4 Catalysed by the Enzyme Leukotriene A 4 Hydrolase.
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- International Journal of Molecular Sciences, 2022, v. 23, n. 6, p. 3140, doi. 10.3390/ijms23063140
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- Article
Different Structures—Similar Effect: Do Substituted 5-(4-Methoxyphenyl)-1 H -indoles and 5-(4-Methoxyphenyl)-1 H -imidazoles Represent a Common Pharmacophore for Substrate Selective Inhibition of Linoleate Oxygenase Activity of ALOX15?
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- Molecules, 2023, v. 28, n. 14, p. 5418, doi. 10.3390/molecules28145418
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Geometry optimization and transition state search in enzymes: Different options in the microiterative method.
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- International Journal of Quantum Chemistry, 2004, v. 98, n. 4, p. 367, doi. 10.1002/qua.20072
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Substrate binding to mammalian 15-lipoxygenase.
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- Journal of Computer-Aided Molecular Design, 2011, v. 25, n. 9, p. 825, doi. 10.1007/s10822-011-9466-5
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Comparative study of the prereactive protein kinase A Michaelis complex with Kemptide substrate.
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- Journal of Computer-Aided Molecular Design, 2007, v. 21, n. 10/11, p. 603, doi. 10.1007/s10822-007-9143-x
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- Article
Ligand-induced formation of transient dimers of mammalian 12/15-lipoxygenase: A key to allosteric behavior of this class of enzymes?
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- Proteins, 2012, v. 80, n. 3, p. 703, doi. 10.1002/prot.23227
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- Article
Methyl Vinyl Ketone+OH and Methacrolein+OH Oxidation Reactions: A Master Equation Analysis of the Pressure- and Temperature-Dependent Rate Constants.
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- Chemistry - A European Journal, 2007, v. 13, n. 4, p. 1180, doi. 10.1002/chem.200600529
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- Article
Dependence of the rate constants on the treatment of internal rotation modes: The reaction OH + CH<sub>3</sub>SH → CH<sub>3</sub>S + H<sub>2</sub>O as an example.
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- Journal of Computational Chemistry, 2003, v. 24, n. 6, p. 701
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Effective way of modeling chemical catalysis: Empirical valence bond picture of role of solvent and catalyst in alkylation reactions.
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- Journal of Computational Chemistry, 2000, v. 21, n. 8, p. 607, doi. 10.1002/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R
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Effect of a complex formation on the calculated low-pressure rate constant of a bimolecular gas-phase reaction governed by tunneling.
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- Journal of Computational Chemistry, 1999, v. 20, n. 16, p. 1685, doi. 10.1002/(SICI)1096-987X(199912)20:16<1685::AID-JCC1>3.0.CO;2-9
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- Article
First‐principles simulations of the fluorescence modulation of a COX‐2‐specific fluorogenic probe upon protein dimerization for cancer discrimination.
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- Protein Science: A Publication of the Protein Society, 2025, v. 34, n. 1, p. 1, doi. 10.1002/pro.70001
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- Article