Works by José M. Lluch

Results: 50

A Comparative Study on the Photochemistry of Two Bipyridyl Derivatives: [2,2′-Bipyridyl]-3,3′-diamine and [2,2′-Bipyridyl]-3,3′-diol.

Published in:

ChemPhysChem, 2007, v. 8, n. 8, p. 1199, doi. 10.1002/cphc.200600771

By:

Ortiz-Sánchez, Juan Manuel;
Gelabert, Ricard;
Moreno, Miquel;
Lluch, José M.

Publication type:

Article

Kinetic Study on the Reaction of OH Radical with Dimethyl Sulfide in the Absence of Oxygen.

Published in:

ChemPhysChem, 2007, v. 8, n. 2, p. 255, doi. 10.1002/cphc.200600398

By:

González-García, Núria;
González-Lafont, Àngels;
Lluch, José M.

Publication type:

Article

Pressure Dependence in the Methyl Vinyl Ketone+OH and Methacrolein+OH Oxidation Reactions: An Electronic Structure Study.

Published in:

ChemPhysChem, 2005, v. 6, n. 8, p. 1567, doi. 10.1002/cphc.200500115

By:

Montserrat Ochando-Pardo;
Ignacio Nebot-Gil;
Àngels González-Lafont;
José M. Lluch

Publication type:

Article

Quantum Dynamics Study of the Excited-State Double-Proton Transfer in 2,2′-Bipyridyl-3,3′-diol.

Published in:

ChemPhysChem, 2004, v. 5, n. 9, p. 1372, doi. 10.1002/cphc.200400078

By:

Ricard Gelabert;
Miquel Moreno;
José M. Lluch

Publication type:

Article

Three‐Photon Infrared Stimulation of Endogenous Neuroreceptors in Vivo.

Published in:

Angewandte Chemie International Edition, 2023, v. 62, n. 51, p. 1, doi. 10.1002/anie.202311181

By:

Sortino, Rosalba;
Cunquero, Marina;
Castro‐Olvera, Gustavo;
Gelabert, Ricard;
Moreno, Miquel;
Riefolo, Fabio;
Matera, Carlo;
Fernàndez‐Castillo, Noèlia;
Agnetta, Luca;
Decker, Michael;
Lluch, José M.;
Hernando, Jordi;
Loza‐Alvarez, Pablo;
Gorostiza, Pau

Publication type:

Article

First‐principles simulations of the fluorescence modulation of a COX‐2‐specific fluorogenic probe upon protein dimerization for cancer discrimination.

Published in:

Protein Science: A Publication of the Protein Society, 2025, v. 34, n. 1, p. 1, doi. 10.1002/pro.70001

By:

Pérez‐Sánchez, Álex;
Curutchet, Carles;
González‐Lafont, Àngels;
Lluch, José M.

Publication type:

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?

Published in:

Molecules, 2023, v. 28, n. 14, p. 5418, doi. 10.3390/molecules28145418

By:

Zhuravlev, Alexander;
Cruz, Alejandro;
Aksenov, Vladislav;
Golovanov, Alexey;
Lluch, José M.;
Kuhn, Hartmut;
González-Lafont, Àngels;
Ivanov, Igor

Publication type:

Article

Applicability of the WKB method in asymmetric double wells with degenerate and nondegenerate minima.

Published in:

Journal of Computational Chemistry, 1994, v. 15, n. 2, p. 125, doi. 10.1002/jcc.540150202

By:

Gelabert, Ricard;
Moreno, Miquel;
Lluch, José M.

Publication type:

Article

Monte Carlo simulation of the diabatic free energy curves for a dissociative electron transfer reaction in a polar solvent.

Published in:

Journal of Computational Chemistry, 1992, v. 13, n. 9, p. 1057, doi. 10.1002/jcc.540130904

By:

Pérez, Victor;
Lluch, José M.;
Bertrán, Juan

Publication type:

Article

A Monte Carlo simulation of free energy relationships for the electron transfer reaction between Fe+ and Fe2+ in water.

Published in:

Journal of Computational Chemistry, 1991, v. 12, n. 10, p. 1165, doi. 10.1002/jcc.540121002

By:

González-Lafont, Angels;
Lluch, José M.;
Oliva, Antonio;
Bertrán, Juan

Publication type:

Article

A Native Ternary Complex Trapped in a Crystal Reveals the Catalytic Mechanism of a Retaining Glycosyltransferase.

Published in:

Angewandte Chemie International Edition, 2015, v. 54, n. 34, p. 9898, doi. 10.1002/anie.201504617

By:

Albesa‐Jové, David;
Mendoza, Fernanda;
Rodrigo‐Unzueta, Ane;
Gomollón‐Bel, Fernando;
Cifuente, Javier O.;
Urresti, Saioa;
Comino, Natalia;
Gómez, Hansel;
Romero‐García, Javier;
Lluch, José M.;
Sancho‐Vaello, Enea;
Biarnés, Xevi;
Planas, Antoni;
Merino, Pedro;
Masgrau, Laura;
Guerin, Marcelo E.

Publication type:

Article

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

Published in:

ChemPhysChem, 2016, v. 17, n. 20, p. 3321, doi. 10.1002/cphc.201600534

By:

Saura, Patricia;
Masgrau, Laura;
Heydeck, Dagmar;
Kühn, Hartmut;
Lluch, José M.;
González‐Lafont, Àngels

Publication type:

Article

The Quest for Photoswitches Activated by Near-Infrared Light: A Theoretical Study of the Photochemistry of BF2-Coordinated Azo Derivatives.

Published in:

ChemPhysChem, 2016, v. 17, n. 18, p. 2824, doi. 10.1002/cphc.201600543

By:

Moreno, Miquel;
Gelabert, Ricard;
Lluch, José M.

Publication type:

Article

Theoretical Computer-Aided Mutagenic Study on the Triple Green Fluorescent Protein Mutant S65T/H148D/Y145F.

Published in:

ChemPhysChem, 2015, v. 16, n. 10, p. 2134, doi. 10.1002/cphc.201500158

By:

Armengol, Pau;
Gelabert, Ricard;
Moreno, Miquel;
Lluch, José M.

Publication type:

Article

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

Published in:

ChemPhysChem, 2014, v. 15, n. 18, p. 4049, doi. 10.1002/cphc.201402471

By:

Suardíaz, Reynier;
Masgrau, Laura;
Lluch, José M.;
González‐Lafont, Àngels

Publication type:

Article

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

Published in:

ChemPhysChem, 2014, v. 15, n. 11, p. 2303, doi. 10.1002/cphc.201402045

By:

Suardíaz, Reynier;
Masgrau, Laura;
Lluch, José M.;
González‐Lafont, Àngels

Publication type:

Article

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

Published in:

ChemPhysChem, 2013, v. 14, n. 16, p. 3777, doi. 10.1002/cphc.201300629

By:

Suardíaz, Reynier;
Masgrau, Laura;
Lluch, José M.;
González‐Lafont, Àngels

Publication type:

Article

Modulating the Photochemistry of Bipyridylic Compounds by Symmetric Substitutions.

Published in:

ChemPhysChem, 2010, v. 11, n. 17, p. 3696, doi. 10.1002/cphc.201000596

By:

Ortiz-Sánchez, Juan M.;
Gelabert, Ricard;
Moreno, Miquel;
Lluch, José M.

Publication type:

Article

Study of the Photochemical Properties and Conical Intersections of [2,2′-Bipyridyl]-3-amine-3′-ol.

Published in:

ChemPhysChem, 2008, v. 9, n. 14, p. 2068, doi. 10.1002/cphc.200800322

By:

Ortiz-Sánchez, Juan Manuel;
Gelabert, Ricard;
Moreno, Miquel;
Lluch, José M.

Publication type:

Article

Discovery of processive catalysis by an exo-hydrolase with a pocket-shaped active site.

Published in:

Nature Communications, 2019, v. 10, n. 1, p. 1, doi. 10.1038/s41467-019-09691-z

By:

Streltsov, Victor A.;
Luang, Sukanya;
Peisley, Alys;
Varghese, Joseph N.;
Cairns, James R. Ketudat;
Fort, Sebastien;
Hijnen, Marcel;
Tvaroška, Igor;
Ardá, Ana;
Jiménez-Barbero, Jesús;
Alfonso-Prieto, Mercedes;
Rovira, Carme;
Mendoza, Fernanda;
Tiessler-Sala, Laura;
Sánchez-Aparicio, José-Emilio;
Rodríguez-Guerra, Jaime;
Lluch, José M.;
Maréchal, Jean-Didier;
Masgrau, Laura;
Hrmova, Maria

Publication type:

Article

Rationally designed azobenzene photoswitches for efficient two-photon neuronal excitation.

Published in:

Nature Communications, 2019, v. 10, n. 1, p. 1, doi. 10.1038/s41467-019-08796-9

By:

Cabré, Gisela;
Garrido-Charles, Aida;
Moreno, Miquel;
Bosch, Miquel;
Porta-de-la-Riva, Montserrat;
Krieg, Michael;
Gascón-Moya, Marta;
Camarero, Núria;
Gelabert, Ricard;
Lluch, José M.;
Busqué, Félix;
Hernando, Jordi;
Gorostiza, Pau;
Alibés, Ramon

Publication type:

Article

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

Published in:

WIREs: Computational Molecular Science, 2016, v. 6, n. 5, p. 584, doi. 10.1002/wcms.1268

By:

González‐Lafont, Àngels;
Lluch, José M.

Publication type:

Article

Dihydrogen Formation in a Trihydride Metallocene and Its Elimination, Both Assisted by Lewis Acids: The [Cp2NbH3]+BH3 System.

Published in:

Angewandte Chemie International Edition, 1997, v. 36, n. 3, p. 265, doi. 10.1002/anie.199702651

By:

Camanyes, Santiago;
Maseras, Feliu;
Moreno, Miquel;
Lledós, Agustí;
Lluch, José M.;
Bertrán, Juan

Publication type:

Article

Elongated Dihydrogen Versus Compressed Dihydride Complexes: The Temperature Dependence of the H–D Spin–Spin Coupling Constant as a Criterion To Distinguish between Them.

Published in:

Chemistry - A European Journal, 2005, v. 11, n. 21, p. 6315, doi. 10.1002/chem.200500287

By:

Ricard Gelabert;
Miquel Moreno;
José M. Lluch

Publication type:

Article

Theoretical Study of the Effect of Lewis Acids on Dihydrogen Elimination from Niobocene Trihydrides.

Published in:

Chemistry - A European Journal, 1999, v. 5, n. 4, p. 1166, doi. 10.1002/(SICI)1521-3765(19990401)5:4<1166::AID-CHEM1166>3.0.CO;2-4

By:

Camanyes, Santiago;
Maseras, Feliu;
Moreno, Miquel;
Lledós, Agustí;
Lluch, José M.;
Bertrán, Juan

Publication type:

Article

A Native Ternary Complex Trapped in a Crystal Reveals the Catalytic Mechanism of a Retaining Glycosyltransferase.

Published in:

Angewandte Chemie, 2015, v. 127, n. 34, p. 10036, doi. 10.1002/ange.201504617

By:

Albesa ‐ Jové, David;
Mendoza, Fernanda;
Rodrigo ‐ Unzueta, Ane;
Gomollón ‐ Bel, Fernando;
Cifuente, Javier O.;
Urresti, Saioa;
Comino, Natalia;
Gómez, Hansel;
Romero ‐ García, Javier;
Lluch, José M.;
Sancho ‐ Vaello, Enea;
Biarnés, Xevi;
Planas, Antoni;
Merino, Pedro;
Masgrau, Laura;
Guerin, Marcelo E.

Publication type:

Article

Benchmark calculations on models of the phosphoryl transfer reaction catalyzed by protein kinase A.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 124, n. 3/4, p. 197, doi. 10.1007/s00214-009-0600-6

By:

Montenegro, Manuel;
Garcia-Viloca, Mireia;
González-Lafont, Àngels;
Lluch, José M.

Publication type:

Article

Formation pathways of CH3SOH from CH3S(OH)CH3 in the presence of O2: a theoretical study.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 123, n. 1/2, p. 93, doi. 10.1007/s00214-009-0547-7

By:

Ramírez-Anguita, Juan M.;
González-Lafont, Àngels;
Lluch, José M.

Publication type:

Article

The 65th birthday of Professor Santiago Olivella Nello.

Published in:

2009

By:

Anglada, Josep;
Bofill, Josep Maria;
Lluch, José M.

Publication type:

Editorial

Functional Characterization of Mouse and Human Arachidonic Acid Lipoxygenase 15B (ALOX15B) Orthologs and of Their Mutants Exhibiting Humanized and Murinized Reaction Specificities.

Published in:

International Journal of Molecular Sciences, 2023, v. 24, n. 12, p. 10046, doi. 10.3390/ijms241210046

By:

Kakularam, Kumar R.;
Canyelles-Niño, Miquel;
Chen, Xin;
Lluch, José M.;
González-Lafont, Àngels;
Kuhn, Hartmut

Publication type:

Article

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

Published in:

International Journal of Molecular Sciences, 2023, v. 24, n. 7, p. 6064, doi. 10.3390/ijms24076064

By:

Canyelles-Niño, Miquel;
González-Lafont, Àngels;
Lluch, José M.

Publication type:

Article

Predicting the Electronic Absorption Band Shape of Azobenzene Photoswitches.

Published in:

International Journal of Molecular Sciences, 2023, v. 24, n. 1, p. 25, doi. 10.3390/ijms24010025

By:

Gelabert, Ricard;
Moreno, Miquel;
Lluch, José M.

Publication type:

Article

On the Computational Design of Azobenzene-Based Multi-State Photoswitches.

Published in:

International Journal of Molecular Sciences, 2022, v. 23, n. 15, p. 8690, doi. 10.3390/ijms23158690

By:

Moreno, Miquel;
Lluch, José M.;
Gelabert, Ricard

Publication type:

Article

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.

Published in:

International Journal of Molecular Sciences, 2022, v. 23, n. 6, p. 3140, doi. 10.3390/ijms23063140

By:

Canyelles-Niño, Miquel;
González-Lafont, Àngels;
Lluch, José M.

Publication type:

Article

Bipyridyl Derivatives as Photomemory Devices: A Comparative Electronic-Structure Study.

Published in:

Chemistry - A European Journal, 2010, v. 16, n. 22, p. 6693, doi. 10.1002/chem.200903440

By:

Ortiz-Sánchez, Juan Manuel;
Gelabert, Ricard;
Moreno, Miquel;
Lluch, José M.;
Anglada, Josep M.;
Bofill, Josep M.

Publication type:

Article

Methyl Vinyl Ketone+OH and Methacrolein+OH Oxidation Reactions: A Master Equation Analysis of the Pressure- and Temperature-Dependent Rate Constants.

Published in:

Chemistry - A European Journal, 2007, v. 13, n. 4, p. 1180, doi. 10.1002/chem.200600529

By:

Ochando-Pardo, Montserrat;
Nebot-Gil, Ignacio;
González-Lafont, Àngels;
Lluch, José M.

Publication type:

Article

Three‐Photon Infrared Stimulation of Endogenous Neuroreceptors in Vivo.

Published in:

Angewandte Chemie, 2023, v. 135, n. 51, p. 1, doi. 10.1002/ange.202311181

By:

Sortino, Rosalba;
Cunquero, Marina;
Castro‐Olvera, Gustavo;
Gelabert, Ricard;
Moreno, Miquel;
Riefolo, Fabio;
Matera, Carlo;
Fernàndez‐Castillo, Noèlia;
Agnetta, Luca;
Decker, Michael;
Lluch, José M.;
Hernando, Jordi;
Loza‐Alvarez, Pablo;
Gorostiza, Pau

Publication type:

Article

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

Published in:

Chemistry - A European Journal, 2018, v. 24, n. 4, p. 962, doi. 10.1002/chem.201704672

By:

Saur, Patricia;
Kaganer, Ilya;
Heydeck, Dagmar;
Lluch, José M.;
Kehn, Hartmut;
Gonz#lez-Lafont, Àngels

Publication type:

Article

Geometry optimization and transition state search in enzymes: Different options in the microiterative method.

Published in:

International Journal of Quantum Chemistry, 2004, v. 98, n. 4, p. 367, doi. 10.1002/qua.20072

By:

Prat‐Resina, Xavier;
Bofill, Josep Maria;
González‐Lafont, Àngels;
Lluch, José M.

Publication type:

Article

Determination of enzymatic reaction pathways using QM/MM methods.

Published in:

International Journal of Quantum Chemistry, 2003, v. 93, n. 3, p. 229, doi. 10.1002/qua.10555

By:

Monard, Gérald;
Prat‐Resina, Xavier;
González‐Lafont, Angels;
Lluch, José M.

Publication type:

Article

Variational transition-state theory study of the rate constant of the DMS·OH scavenging reaction by O2.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 10, p. 2104, doi. 10.1002/jcc.21793

By:

RamíRez-Anguita, Juan M.;
González-Lafont, àngels;
Lluch, José M.

Publication type:

Article

Formation pathways of DMSO2 in the addition channel of the OH-initiated DMS oxidation: A theoretical study.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 9, p. 1477, doi. 10.1002/jcc.21168

By:

RAMÍREZ-ANGUITA, JUAN M.;
GONZÁLEZ-LAFONT, ÁNGELS;
LLUCH, JOSÉ M.

Publication type:

Article

Formation pathways of DMSO from DMS-OH in the presence of O2 and NOx: A theoretical study.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 2, p. 173, doi. 10.1002/jcc.21049

By:

Ramírez-Anguita, Juan M.;
González-Lafont, Ángels;
Lluch, José M.

Publication type:

Article

A PM3/d specific reaction parameterization for iron atom in the hydrogen abstraction catalyzed by soybean lipoxygenase-1.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 6, p. 997, doi. 10.1002/jcc.20609

By:

Tejero, Ismael;
González-Lafont, Àngels;
Lluch, José M.

Publication type:

Article

Electronic structure study of the initiation routes of the dimethyl sulfide oxidation by OH.

Published in:

Journal of Computational Chemistry, 2005, v. 26, n. 6, p. 569, doi. 10.1002/jcc.20190

By:

González-García, Núria;
González-Lafont, Àngels;
Lluch, José M.

Publication type:

Article

Testing Electronic Structure Methods for Describing Intermolecular H · · · H Interactions in Supramolecular Chemistry.

Published in:

Journal of Computational Chemistry, 2004, v. 25, n. 1, p. 99, doi. 10.1002/jcc.10371

By:

Casadesús, Ricard;
Moreno, Miquel;
González-Lafont, Àngels;
Lluch, JosÉ M.;
Repasky, Matthew P.

Publication type:

Article

Dependence of the rate constants on the treatment of internal rotation modes: The reaction OH + CH3SH → CH3S + H2O as an example.

Published in:

Journal of Computational Chemistry, 2003, v. 24, n. 6, p. 701

By:

Laura Masgrau;
Àngels GonzálezLafont;
José M. Lluch

Publication type:

Article

Effective way of modeling chemical catalysis: Empirical valence bond picture of role of solvent and catalyst in alkylation reactions.

Published in:

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

By:

Villà, Jordi;
Bentzien, Jörg;
González-Lafont, Àngels;
Lluch, José M.;
Bertran, Juan;
Warshel, Arieh

Publication type:

Article

Effect of a complex formation on the calculated low-pressure rate constant of a bimolecular gas-phase reaction governed by tunneling.

Published in:

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

By:

Masgrau, Laura;
González-Lafont, Àngels;
Lluch, José M.

Publication type:

Article

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

Published in:

Proteins, 2012, v. 80, n. 3, p. 703, doi. 10.1002/prot.23227

By:

Ivanov, Igor;
Shang, Weifeng;
Toledo, Lea;
Masgrau, Laura;
Svergun, Dmitri I.;
Stehling, Sabine;
Gómez, Hansel;
Di Venere, Almerinda;
Mei, Giampiero;
Lluch, José M.;
Skrzypczak-Jankun, Ewa;
González-Lafont, Àngels;
Kühn, Hartmut

Publication type:

Article