Producción científica del grupo
Publicaciones de los investigadores principales
335
Dr. Josep M. Lluch López
Catedrático emérito
169
Dra. Àngels González Lafont
Catedrática
136
Dr. Miquel Moreno Ferrer
Catedrático
393
Artículos del grupo
1979–2026
Autor
2020s
2010s
2000s
1990s
1980s
1970s
2026 3 artículos
Protein Science. 2026;35:e70625
Omega-3 DHA as a blank canvas: A molecular approximation to how lipid mediators modulate LGR6 in inflammation resolution
Álex Pérez-Sánchez, Mireia Garcia-Viloca, Àngels González Lafont y José M. Lluch
J. Am. Chem. Soc. 2026, 148, 18, 19226–19237
Photoswitchable COX-2-Selective Inhibitors as Light-Regulated Anti-Inflammatory Agents
Amanda Morales, Alejandro Cruz, Álex Pérez-Sánchez, Danilo D’Avino, Gaia Galassi, Erica Ginevra Milano, Irene Bernareggi, Carla Arenós-Bach, Giovanni Grazioso, Ramon Alibés, Jordi Hernando, Pau Gorostiza, Antonietta Rossi, Anna Pistocchi, Carlo Matera, Félix Busqué, Àngels González Lafont y José M. Lluch
Commun Chem 2026
Exploring the photodynamical landscape of biomimetic lumichrome–ephedrine-class amine complexes across femtosecond to millisecond regimes
Subhrakant Jena, Mario de la Hoz Tomás, Juan Ángel Organero, Miquel Moreno Ferrer, Abderrazzak Douhal
2025 2 artículos
RSC Adv., 2025, 15, 32284
Exploring allosteric properties of mammalian ALOX15: octyl (N-(4-(benzofuran-2-yl)-2-methoxyphenyl)sulfamoyl)- and octyl (N-(4-(1H-indol-2-yl)-2-methoxyphenyl)sulfamoyl)carbamates as ALOX inhibitors
Viktor Gavrilyuk, Alejandro Cruz, Vladislav Aksenov, Danila Nurgaliev, Alexander Zhuravlev, Alexey Golovanov, José M. Lluch, Hartmut Kuhn, Igor Ivanov y Àngels González Lafont
Protein Science 2025;34(1):e70001.
First-principles simulations of the fluorescence modulation of a COX-2-specific fluorogenic probe upon protein dimerization for cancer discrimination
Álex Pérez-Sánchez, Carles Curutchet, Àngels González Lafont y José M. Lluch
2024 2 artículos
Effect of Leaving Centrosymmetric Character on Spectral Properties in Mono-, Bi-, and Triphotonic Absorption Spectroscopies
Ricard Gelabert, Miquel Moreno y José M. Lluch
ACS Omega 2024, 9, 40, 41968–41977
ACS Catal. 2024, 14, 2, 637–656
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
Alejandro Cruz, Àngels González Lafont, José Maria Lluch
2023 5 artículos
Angew. Chem. Int. Ed. 2023
Three-Photon Infrared Stimulation of Endogenous Neuroreceptors in Vivo
Rosalba Sortino, Marina Cunquero, Gustavo Castro-Olvera, Ricard Gelabert, Miquel Moreno, Fabio Riefolo, Carlo Matera, Noèlia Fernàndez-Castillo, Luca Agnetta, Michael Decker, José Maria Lluch, Jordi Hernando, Pablo Loza-Alvarez, Pau Gorostiza
Different Structures—Similar Effect: Do Substituted 5-(4-Methoxyphenyl)-1H-indoles and 5-(4-Methoxyphenyl)-1H-imidazoles Represent a Common Pharmacophore for Substrate Selective Inhibition of Linoleate Oxygenase Activity of ALOX15?
Zhuravlev, A.; Cruz, A.; Chen, X.; Aksenov, V.; Golovanov, A.; Lluch J. M.; Kuhn, H.; González Lafont, À. Ivanov I.
Molecules 2023, 28, 5418
Int. J. Mol. Sci. 2023, 24(12), 10046
Functional Characterization of Mouse and Human Arachidonic Acid Lipoxygenase 15B (ALOX15B) Orthologs and of Their Mutants Exhibiting Humanized and Murinized Reaction Specificities
Kakularam, K. R.; Canyelles-Niño, M.; Chen, X.; Lluch J. M.; González Lafont, À. González Lafont; Kuhn, H.
Int. J. Mol. Sci. 2023, 24(7), 6064
Hydroperoxidation of Docosahexaenoic Acid by Human ALOX12 and pigALOX15-mini-LOX
Canyelles-Niño, M.; González Lafont, À.; Lluch, J.M.
Int. J. Mol. Sci. 2023, 24(1), 25
Predicting the Electronic Absorption Band Shape of Azobenzene Photoswitches
Moreno, M.; Lluch, J.M.; Gelabert, R.
2022 6 artículos
Int. J. Mol. Sci. 2022, 23(15), 8690
On the Computational Design of Azobenzene-Based Multi-State Photoswitches
Moreno, M.; Lluch, J.M.; Gelabert, R.
On the Computational Molecular Insights into the Regulation of 3-Phosphoinositide-Dependent Protein Kinase 1: Modeling the Interaction between the Kinase and the Pleckstrin Homology Domains
Garcia-Viloca, M.; Bayascas, J.M.; Lluch, J.M.; González Lafont, À.
ACS Omega 2022, 7, 29, 25186–25199
Int. J. Mol. Sci. 2022, 23(6), 3140
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, M.; González Lafont, À.; Lluch, J.M.
J. Med. Chem. 2022, 65, 3, 1979–1995
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
Golovanov, A.; Zhuravlev, A.; Cruz, A.; Aksenov, V.; Shafiullina, R.; Kakularam, K.R.; Lluch, J.M.; Kuhn, H.; González Lafont, À; Ivanov, I.
Org. Biomol. Chem.
Org. Biomol. Chem., 2022, 20, 1260-1274
The role of acetylated cyclooxygenase-2 in the biosynthesis of resolvin precursors derived from eicosapentaenoic acid
Cebrián-Prats, A; Pinto, A.; González Lafont, À.; Fernandes, P.A.; Lluch, J.M.
ACS Omega 2022, 7, 25186-25199
Molecular Insights into the Regulation of 3-Phosphoinositide-Dependent Protein Kinase 1: Modeling the Interaction between the Kinase and the Pleckstrin Homology Domains
Mireia Garcia-Viloca, Jose Ramón Bayascas, José M. Lluch, Àngels González Lafont
2021 3 artículos
Phys. Chem. Chem. Phys., 2021 ,23, 13042-13054
Accounting for the instantaneous disorder in the enzyme–substrate Michaelis complex to calculate the Gibbs free energy barrier of an enzyme reaction
Romero-Téllez, S., Cruz, A., Masgrau, L., González Lafont, À. & Lluch, J. M.
Int. J. Mol. Sci. 2021, 22(6), 3285
Conformational Heterogeneity and Cooperative Effects of Mammalian ALOX15
Ivanov, I.; Cruz, A.; Zhuravlev, A.; Di Venere, A.; Nicolai, E.; Stehling, S.; Lluch, J.M. ; González Lafont, À.; Kuhn, H.
J. Mater. Chem. C 2021, 9, 6418-6435
Deciphering the behavior of a new MOF and its composites under light at ensemble and single crystal levels: relevance to its photonic applications
Eduardo Gomez, Daisuke Yasumiya, Norimitsu Tohnai, Miquel Moreno, Boiko Cohen, Ichiro Hisaki, Abderrazzak Douhal
2020 7 artículos
Phys. Chem. Chem. Phys., 2020, 22, 27385-27393
A protocol to obtain multidimensional quantum tunneling corrections derived from QM(DFT)/MM calculations for an enzyme reaction
Soler, J., González Lafont, À. & Lluch Lopez, J. M.
J. Phys. Chem. B 2020, 124, 11406-11418
Deciphering the Molecular Details of the Lipoxin Formation Mechanism in the 5(S),15(S)-DiHpETE Biosynthetic Pathway Catalyzed by Reticulocyte 15-Lipoxygenase-1
Alejandro Cruz, Àngels González Lafont, José M. Lluch
J. Phys. Chem. C 2020, 124, 6938-6951
Shape-Persistent Phenylene-Ethynylene Macrocycles Spectroscopy and Dynamics: From Molecules to the Hydrogen-Bonded Organic Framework Material
Eduardo Gomez, Maria Rosaria di Nunzio, Miquel Moreno, Ichiro Hisaki, Abderrazzak Douhal
ACS Catal. 2020, 10, 138-153
Understanding the Molecular Details of the Mechanism That Governs the Oxidation of Arachidonic Acid Catalyzed by Aspirin-Acetylated Cyclooxygenase-2
Anna Cebrián-Prats, Àngels González Lafont, José M. Lluch
Biochimica et Biophysica Acta (BBA) – Molecular and Cell Biology of Lipids 2020, 1865, 158680
A role of Gln596 in fine-tuning mammalian ALOX15 specificity, protein stability and allosteric properties
Alejandro Cruz, Almerinda Di Venere, Giampiero Mei, Alexander Zhuravlev, Alexey Golovanov, Sabine Stehling, Dagmar Heydeck, José M. Lluch, Àngels González Lafont, Hartmut Kuhn, Igor Ivanov
RSC Adv. 2020, 10, 986-997
Unraveling how the Gly526Ser mutation arrests prostaglandin formation from arachidonic acid catalyzed by cyclooxygenase-2: a combined molecular dynamics and QM/MM study
Adrián Suñer-Rubio, Anna Cebrián-Prats, Àngels González Lafont, José M. Lluch
UABDivulga 2020
Role of Gln596 residue in the functioning of ALOX15, an enzyme crucial for health.
2019 10 artículos
ACS Chem. Biol. 2019, 14, 2768-2782
Mutations of Triad Determinants Changes the Substrate Alignment at the Catalytic Center of Human ALOX5
Igor Ivanov, Alexey B. Golovanov, Cristián Ferretti, Miquel Canyelles-Niño, Dagmar Heydeck, Sabine Stehling, José M. Lluch, Àngels González Lafont, Hartmut Kühn
Nat Commun 2019, 10, 2222
Discovery of processive catalysis by an exo-hydrolase with a pocket-shaped active site
Victor A. Streltsov, Sukanya Luang, Alys Peisley, Joseph N. Varghese, James R. Ketudat Cairns, Sebastien Fort, Marcel Hijnen, Igor Tvaroška, Ana Ardá, Jesús Jiménez-Barbero, Mercedes Alfonso-Prieto, Carme Rovira, Fernanda Mendoza, Laura Tiessler-Sala, José-Emilio Sánchez-Aparicio, Jaime Rodríguez-Guerra, José M. Lluch, Jean-Didier Maréchal, Laura Masgrau, Maria Hrmova
Org. Lett. 2019, 21, 3780-3784
Synthetic Photoswitchable Neurotransmitters Based on Bridged Azobenzenes
Gisela Cabré, Aida Garrido-Charles, Àngels González Lafont, Widukind Moormann, Daniel Langbehn, David Egea, José M. Lluch, Rainer Herges, Ramon Alibés, Félix Busqué, Pau Gorostiza, Jordi Hernando
Front. Chem. 2019, 7, 200
Comparing Hydrolysis and Transglycosylation Reactions Catalyzed by Thermus thermophilus β-Glycosidase. A Combined MD and QM/MM Study
Sonia Romero-Téllez, José M. Lluch, Àngels González Lafont, Laura Masgrau
Nat Commun 2019, 10, 907
Rationally designed azobenzene photoswitches for efficient two-photon neuronal excitation
Gisela Cabré, Aida Garrido-Charles, Miquel Moreno, Miquel Bosch, Montserrat Porta-de-la-Riva, Michael Krieg, Marta Gascón-Moya, Núria Camarero, Ricard Gelabert, José M. Lluch, Félix Busqué, Jordi Hernando, Pau Gorostiza, Ramon Alibés
ACS Omega 2019, 4, 2063-2074
Unraveling the Molecular Details of the Complete Mechanism That Governs the Synthesis of Prostaglandin G2 Catalyzed by Cyclooxygenase-2
Anna Cebrián-Prats, Àngels González-Lafont, José M. Lluch
Phys. Chem. Chem. Phys. 2019, 21, 16075-16082
Deciphering the grounds of the suitability of acylhydrazones as efficient photoswitches
Miquel Moreno, Ricard Gelabert, José M. Lluch
J. Mater. Chem. C 2019, 7, 7872-7884
Optical characterization of a two-dimensional BODIPY-based polymer material and its related chromophores
P. Piatkowski, M. Moreno, M. Liras, F. Sánchez, A. Douhal
J. Mater. Chem. C 2019, 7, 10818-10832
Spectroscopy and dynamics of a HOF and its molecular units: remarkable vapor acid sensing
Eduardo Gomez, Yuto Suzuki, Ichiro Hisaki, Miquel Moreno, Abderrazzak Douhal
Phys. Chem. Chem. Phys. 2019, 21, 20678-20692
A high-throughput computational approach to UV-Vis spectra in protein mutants
Mirko Paulikat, Ricardo A. Mata, Ricard Gelabert
2018 5 artículos
Chemistry A European J 2018, 24, 962-973
Mutagenesis of Sequence Determinants of Truncated Porcine ALOX15 Induces Changes in the Reaction Specificity by Altering the Catalytic Mechanism of Initial Hydrogen Abstraction
Patricia Saura, Ilya Kaganer, Dagmar Heydeck, José M. Lluch, Hartmut Kühn, Àngels González‐Lafont
Phys. Chem. Chem. Phys. 2018, 20, 11067-11080
Ultrafast action chemistry in slow motion: atomistic description of the excitation and fluorescence processes in an archetypal fluorescent protein
Pau Armengol, Lasse Spörkel, Ricard Gelabert, Miquel Moreno, Walter Thiel, José M. Lluch
Phys. Chem. Chem. Phys. 2018, 20, 27149-27161
Experimental and theoretical insights into the influence of electronic density on proton-transfer reactions
Eduardo Gomez, Noemí Alarcos, Cristina Monterde, Félix Sánchez, Miquel Moreno, Abderrazzak Douhal
New J. Chem. 2018, 42, 7005-7015
From 4-nitrotoluene and 4,4′-dinitrobibenzyl to E-4,4′-dinitrostilbene: an electrochemical approach
Iluminada Gallardo, Ana Belén Gómez, Gonzalo Guirado, Adrián Lariño, Miquel Moreno, Manuel Ortigosa, Sergio Soler
Phys. Chem. Chem. Phys. 2018, 20, 7415-7427
Spectroscopy and dynamics of dehydrobenzo[12]annulene derivatives possessing peripheral carboxyphenyl groups: theory and experiment
Eduardo Gomez, Mario Gutiérrez, Miquel Moreno, Ichiro Hisaki, Schoichi Nakagawa, Abderrazzak Douhal
2017 4 artículos
ACS Catalysis 2017, 7, 4854-4866
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
Patricia Saura, Reynier Suardíaz, Laura Masgrau, Àngels González-Lafont, Edina Rosta, José M. Lluch
Org. Biomol. Chem. 2017, 15, 9095-9107
Computational insights into active site shaping for substrate specificity and reaction regioselectivity in the EXTL2 retaining glycosyltransferase
Fernanda Mendoza, José M. Lluch, Laura Masgrau
J. Phys. Chem. A 2017, 121, 9752-9763
Inhibition of Mammalian 15-Lipoxygenase by Three Ebselen-like Drugs. A QM/MM and MM/PBSA Comparative Study
Anna Cebrián-Prats, Tiffani Rovira, Patricia Saura, Àngels González Lafont, José M. Lluch
Phys. Chem. Chem. Phys. 2017, 19, 10377-10394
Understanding how cAMP-dependent protein kinase can catalyze phosphoryl transfer in the presence of Ca2+ and Sr2+: a QM/MM study
Ayax Pérez-Gallegos, Mireia Garcia-Viloca, Àngels González Lafont, José M. Lluch
2016 9 artículos
Phys. Chem. Chem. Phys. 2016, 18, 16964-16976
Chromophore interactions leading to different absorption spectra in mNeptune1 and mCardinal red fluorescent proteins
Pau Armengol, Ricard Gelabert, Miquel Moreno, José M. Lluch
Phys. Chem. Chem. Phys. 2016, 18, 23017-23035
Computational insight into the catalytic implication of head/tail-first orientation of arachidonic acid in human 5-lipoxygenase: consequences for the positional specificity of oxygenation
Patricia Saura, Jean-Didier Maréchal, Laura Masgrau, José M. Lluch, Àngels González Lafont
Proc. Natl. Acad. Sci. U.S.A. 2016, 113
Evolutionary alteration of ALOX15 specificity optimizes the biosynthesis of antiinflammatory and proresolving lipoxins
Susan Adel, Felix Karst, Àngels González Lafont, Mária Pekárová, Patricia Saura, Laura Masgrau, José M. Lluch, Sabine Stehling, Thomas Horn, Hartmut Kuhn, Dagmar Heydeck
J. Phys. Chem. B 2016, 120, 1950-1960
How Can Linoleic Acid Be the Preferential Substrate of the Enzyme 15-Lipoxygenase-1? A QM/MM Approach
Jordi Soler, Patricia Saura, Diego García-López, Laura Masgrau, José M. Lluch, Àngels González Lafont
ChemPhysChem 2016, 17, 3321-3332
Is Regioselectivity in the Enzyme-Catalyzed Hydroperoxidation of Arachidonic Acid Necessarily Determined by Hydrogen Abstraction? The Case of Rabbit Leu597Ala/Ile663Ala ALOX15 Mutant
Patricia Saura, Laura Masgrau, Dagmar Heydeck, Hartmut Kühn, José M. Lluch, Àngels González‐Lafont
WIREs Comput Mol Sci 2016, 6, 584-603
Kinetic isotope effects in chemical and biochemical reactions: physical basis and theoretical methods of calculation
Àngels González‐Lafont, José M. Lluch
ChemPhysChem 2016, 17, 2824-2838
The Quest for Photoswitches Activated by Near-Infrared Light: A Theoretical Study of the Photochemistry of BF2-Coordinated Azo Derivatives
Miquel Moreno, Ricard Gelabert, José M. Lluch
J. Chem. Theory Comput. 2016, 12, 2079-2090
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.
Reynier Suardíaz, Pablo G. Jambrina, Laura Masgrau, Àngels González Lafont, Edina Rosta, José M. Lluch
ACS Catal. 2016, 6, 2577-2589
alpha 1,4-N-Acetylhexosaminyltransferase EXTL2: The Missing Link for Understanding Glycosidic Bond Biosynthesis with Retention of Configuration
Fernanda Mendoza, Hansel Gómez, José M. Lluch, Laura Masgrau
2015 10 artículos
Angewandte Chemie 2015, 127, 10036-10040
A Native Ternary Complex Trapped in a Crystal Reveals the Catalytic Mechanism of a Retaining Glycosyltransferase
David Albesa‐Jové, Fernanda Mendoza, Ane Rodrigo‐Unzueta, Fernando Gomollón‐Bel, Javier O. Cifuente, Saioa Urresti, Natalia Comino, Hansel Gómez, Javier Romero‐García, José M. Lluch, Enea Sancho‐Vaello, Xevi Biarnés, Antoni Planas, Pedro Merino, Laura Masgrau, Marcelo E. Guerin
Phys. Chem. Chem. Phys. 2015, 17, 3497-3511
A QM/MM study of Kemptide phosphorylation catalyzed by protein kinase A. The role of Asp166 as a general acid/base catalyst
Ayax Pérez-Gallegos, Mireia Garcia-Viloca, Àngels González Lafont, José M. Lluch
Phys. Chem. Chem. Phys. 2015, 17, 29363-29373
Molecular modelling of the pH influence in the geometry and the absorbance spectrum of near-infrared TagRFP675 fluorescent protein
Carlos Randino, Ricard Gelabert, Miquel Moreno, José M. Lluch, Kiryl D. Piatkevich
Advances in Protein Chemistry and Structural Biology 2015, 225-254
QM/MM Studies Reveal How Substrate-Substrate and Enzyme-Substrate Interactions Modulate Retaining Glycosyltransferases Catalysis and Mechanism.
Hansel Gómez, Fernanda Mendoza, José M. Lluch, Laura Masgrau
ACS Catal. 2015, 5, 4897-4912
SP20 Phosphorylation Reaction Catalyzed by Protein Kinase A: QM/MM Calculations Based on Recently Determined Crystallographic Structures
Ayax Pérez-Gallegos, Mireia Garcia-Viloca, Àngels González Lafont, José M. Lluch
ChemPhysChem 2015, 16, 2134-2139
Theoretical Computer-Aided Mutagenic Study on the Triple Green Fluorescent Protein Mutant S65T/H148D/Y145F
Pau Armengol, Ricard Gelabert, Miquel Moreno, José M. Lluch
Phys. Chem. Chem. Phys. 2015, 17, 30876-30888
Transient low-barrier hydrogen bond in the photoactive state of green fluorescent protein
Marc Nadal-Ferret, Ricard Gelabert, Miquel Moreno, José M. Lluch
J. Phys. Chem. B 2015, 119, 2274-2291
Unveiling How an Archetypal Fluorescent Protein Operates: Theoretical Perspective on the Ultrafast Excited State Dynamics of GFP Variant 565T/H148D
Pau Armengol, Ricard Gelabert, Miquel Moreno, José M. Lluch
Physical Chemistry Chemical Physics 2015
Direct observation of breaking the intramolecular H-bond, slowing down the proton motion and tuning its mechanism in an HBO derivative.
chemphyschem 2015