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Theoretical Study of the Arachidonic Acid Conversion into Leukotriene A4 Catalyzed by Human 5‑Lipoxygenase: Hydroperoxidation and Epoxidation Mechanisms and Arachidonic Acid Active Site Access

ACS catalysis, 2024-01, Vol.14 (2), p.637-656

2024

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Synthetic Photoswitchable Neurotransmitters Based on Bridged Azobenzenes

Organic letters, 2019-05, Vol.21 (10), p.3780-3784

2019

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Kinetic isotope effects in chemical and biochemical reactions: physical basis and theoretical methods of calculation

Wiley interdisciplinary reviews. Computational molecular science, 2016-09, Vol.6 (5), p.584-603

2016

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Mutagenesis of Sequence Determinants of Truncated Porcine ALOX15 Induces Changes in the Reaction Specificity by Altering the Catalytic Mechanism of Initial Hydrogen Abstraction

Chemistry : a European journal, 2018-01, Vol.24 (4), p.962-973

2018

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N‑Substituted 5‑(1H‑Indol-2-yl)-2-methoxyanilines Are Allosteric Inhibitors of the Linoleate Oxygenase Activity of Selected Mammalian ALOX15 Orthologs: Mechanism of Action

Journal of medicinal chemistry, 2022-02, Vol.65 (3), p.1979-1995

2022

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Deciphering the Molecular Details of the Lipoxin Formation Mechanism in the 5(S),15(S)‑DiHpETE Biosynthetic Pathway Catalyzed by Reticulocyte 15-Lipoxygenase‑1

The journal of physical chemistry. B, 2020-12, Vol.124 (50), p.11406-11418

2020

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Hydroperoxidation of Docosahexaenoic Acid by Human ALOX12 and pigALOX15-mini-LOX

International journal of molecular sciences, 2023-03, Vol.24 (7), p.6064

2023

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Theoretical Characterization of the Step-by-Step Mechanism of Conversion of Leukotriene A4 to Leukotriene B4 Catalysed by the Enzyme Leukotriene A4 Hydrolase

International journal of molecular sciences, 2022-03, Vol.23 (6), p.3140

2022

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Understanding the Molecular Details of the Mechanism That Governs the Oxidation of Arachidonic Acid Catalyzed by Aspirin-Acetylated Cyclooxygenase‑2

ACS catalysis, 2020-01, Vol.10 (1), p.138-153

2020

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Inhibition of Mammalian 15-Lipoxygenase by Three Ebselen-like Drugs. A QM/MM and MM/PBSA Comparative Study

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2017-12, Vol.121 (51), p.9752-9763

2017

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Unraveling How Enzymes Can Use Bulky Residues To Drive Site-Selective C–H Activation: The Case of Mammalian Lipoxygenases Catalyzing Arachidonic Acid Oxidation

ACS catalysis, 2014-12, Vol.4 (12), p.4351-4363

2014

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Understanding the Mechanism of the Hydrogen Abstraction from Arachidonic Acid Catalyzed by the Human Enzyme 15-Lipoxygenase-2. A Quantum Mechanics/Molecular Mechanics Free Energy Simulation

Journal of chemical theory and computation, 2016-04, Vol.12 (4), p.2079-2090

2016

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Theoretical Study of the Mechanism of the Hydride Transfer between Ferredoxin–NADP+ Reductase and NADP+: The Role of Tyr303

Journal of the American Chemical Society, 2012-12, Vol.134 (50), p.20544-20553

2012

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Ligand-induced formation of transient dimers of mammalian 12/15-lipoxygenase: A key to allosteric behavior of this class of enzymes?

Proteins, structure, function, and bioinformatics, 2012-03, Vol.80 (3), p.703-712

2012

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Regio- and Stereospecificity in the Oxygenation of Arachidonic Acid Catalyzed by Leu597 Mutants of Rabbit 15-Lipoxygenase: A QM/MM Study

Chemphyschem, 2014-08, Vol.15 (11), p.2303-2310

2014

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How Can Linoleic Acid Be the Preferential Substrate of the Enzyme 15-Lipoxygenase-1? A QM/MM Approach

The journal of physical chemistry. B, 2016-03, Vol.120 (8), p.1950-1960

2016

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Understanding the Molecular Mechanism of the Ala-versus-Gly Concept Controlling the Product Specificity in Reactions Catalyzed by Lipoxygenases: A Combined Molecular Dynamics and QM/MM Study of Coral 8R‑Lipoxygenase

ACS catalysis, 2017-07, Vol.7 (7), p.4854-4866

2017

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Is Regioselectivity in the Enzyme-Catalyzed Hydroperoxidation of Arachidonic Acid Necessarily Determined by Hydrogen Abstraction? The Case of Rabbit Leu597Ala/Ile663Ala ALOX15 Mutant

Chemphyschem, 2016-10, Vol.17 (20), p.3321-3332

2016

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Mutations of Triad Determinants Changes the Substrate Alignment at the Catalytic Center of Human ALOX5

ACS chemical biology, 2019-12, Vol.14 (12), p.2768-2782

2019

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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 Study

Chemphyschem, 2013-11, Vol.14 (16), p.3777-3787

2013

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Introducing Mutations to Modify the C13/C9 Ratio in Linoleic Acid Oxygenations Catalyzed by Rabbit 15-Lipoxygenase: A QM/MM and MD Study

Chemphyschem, 2014-12, Vol.15 (18), p.4049-4054

2014

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Molecular Insights into the Regulation of 3‑Phosphoinositide-Dependent Protein Kinase 1: Modeling the Interaction between the Kinase and the Pleckstrin Homology Domains

ACS omega, 2022-07, Vol.7 (29), p.25186-25199

2022

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SP20 Phosphorylation Reaction Catalyzed by Protein Kinase A: QM/MM Calculations Based on Recently Determined Crystallographic Structures

ACS catalysis, 2015-08, Vol.5 (8), p.4897-4912

2015

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Comparing Hydrolysis and Transglycosylation Reactions Catalyzed by Thermus thermophilus β-Glycosidase. A Combined MD and QM/MM Study

Frontiers in chemistry, 2019-04, Vol.7, p.200-200

2019

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Unraveling the Molecular Details of the Complete Mechanism That Governs the Synthesis of Prostaglandin G2 Catalyzed by Cyclooxygenase‑2

ACS omega, 2019-01, Vol.4 (1), p.2063-2074

2019

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Theoretical Study of the Arachidonic Acid Conversion into Leukotriene A4 Catalyzed by Human 5‑Lipoxygenase: Hydroperoxidation and Epoxidation Mechanisms and Arachidonic Acid Active Site Access

Synthetic Photoswitchable Neurotransmitters Based on Bridged Azobenzenes

Kinetic isotope effects in chemical and biochemical reactions: physical basis and theoretical methods of calculation

Mutagenesis of Sequence Determinants of Truncated Porcine ALOX15 Induces Changes in the Reaction Specificity by Altering the Catalytic Mechanism of Initial Hydrogen Abstraction

N‑Substituted 5‑(1H‑Indol-2-yl)-2-methoxyanilines Are Allosteric Inhibitors of the Linoleate Oxygenase Activity of Selected Mammalian ALOX15 Orthologs: Mechanism of Action

Deciphering the Molecular Details of the Lipoxin Formation Mechanism in the 5(S),15(S)‑DiHpETE Biosynthetic Pathway Catalyzed by Reticulocyte 15-Lipoxygenase‑1

Hydroperoxidation of Docosahexaenoic Acid by Human ALOX12 and pigALOX15-mini-LOX

Theoretical Characterization of the Step-by-Step Mechanism of Conversion of Leukotriene A4 to Leukotriene B4 Catalysed by the Enzyme Leukotriene A4 Hydrolase

Understanding the Molecular Details of the Mechanism That Governs the Oxidation of Arachidonic Acid Catalyzed by Aspirin-Acetylated Cyclooxygenase‑2

Inhibition of Mammalian 15-Lipoxygenase by Three Ebselen-like Drugs. A QM/MM and MM/PBSA Comparative Study

Unraveling How Enzymes Can Use Bulky Residues To Drive Site-Selective C–H Activation: The Case of Mammalian Lipoxygenases Catalyzing Arachidonic Acid Oxidation

Understanding the Mechanism of the Hydrogen Abstraction from Arachidonic Acid Catalyzed by the Human Enzyme 15-Lipoxygenase-2. A Quantum Mechanics/Molecular Mechanics Free Energy Simulation

Theoretical Study of the Mechanism of the Hydride Transfer between Ferredoxin–NADP+ Reductase and NADP+: The Role of Tyr303

Ligand-induced formation of transient dimers of mammalian 12/15-lipoxygenase: A key to allosteric behavior of this class of enzymes?

Regio- and Stereospecificity in the Oxygenation of Arachidonic Acid Catalyzed by Leu597 Mutants of Rabbit 15-Lipoxygenase: A QM/MM Study

How Can Linoleic Acid Be the Preferential Substrate of the Enzyme 15-Lipoxygenase-1? A QM/MM Approach

Understanding the Molecular Mechanism of the Ala-versus-Gly Concept Controlling the Product Specificity in Reactions Catalyzed by Lipoxygenases: A Combined Molecular Dynamics and QM/MM Study of Coral 8R‑Lipoxygenase

Is Regioselectivity in the Enzyme-Catalyzed Hydroperoxidation of Arachidonic Acid Necessarily Determined by Hydrogen Abstraction? The Case of Rabbit Leu597Ala/Ile663Ala ALOX15 Mutant

Mutations of Triad Determinants Changes the Substrate Alignment at the Catalytic Center of Human ALOX5

On the Regio- and Stereospecificity of Arachidonic Acid Peroxidation Catalyzed by Mammalian 15-Lypoxygenases: A Combined Molecular Dynamics and QM/MM Study

Introducing Mutations to Modify the C13/C9 Ratio in Linoleic Acid Oxygenations Catalyzed by Rabbit 15-Lipoxygenase: A QM/MM and MD Study

Molecular Insights into the Regulation of 3‑Phosphoinositide-Dependent Protein Kinase 1: Modeling the Interaction between the Kinase and the Pleckstrin Homology Domains

SP20 Phosphorylation Reaction Catalyzed by Protein Kinase A: QM/MM Calculations Based on Recently Determined Crystallographic Structures

Comparing Hydrolysis and Transglycosylation Reactions Catalyzed by Thermus thermophilus β-Glycosidase. A Combined MD and QM/MM Study

Unraveling the Molecular Details of the Complete Mechanism That Governs the Synthesis of Prostaglandin G2 Catalyzed by Cyclooxygenase‑2

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