Àngels González-Lafont

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Determination of Enzymatic Reaction Pathways Using QM/MM Methods

G. Monard, X. Prat-Resina, Àngels González-Lafont, 2003 .

Enzyme dynamics and tunneling enhanced by compression in the hydrogen abstraction catalyzed by soybean lipoxygenase-1.

D. York, Àngels González-Lafont, J. M. Lluch, 2006, The journal of physical chemistry. B.

Direct dynamics calculations with NDDO (neglect of diatomic differential overlap) molecular orbital theory with specific reaction parameters

D. Truhlar, Àngels González-Lafont, T. Truong, 1991 .

Synthetic Photoswitchable Neurotransmitters Based on Bridged Azobenzenes.

J. Hernando, P. Gorostiza, Àngels González-Lafont, 2019, Organic letters.

Temperature dependence of the kinetic isotope effect for a gas-phase SN2 reaction: Cl- + CH3Br

D. Truhlar, Àngels González-Lafont, A. Viggiano, 1991 .

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

E. Rosta, Àngels González-Lafont, J. M. Lluch, 2017 .

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.

E. Rosta, Àngels González-Lafont, J. M. Lluch, 2016, Journal of chemical theory and computation.

A theoretical study of the DMS·OH scavenging reaction by OH. Its relevance in DMSO formation

J. M. Ramírez-Anguita, Àngels González-Lafont, J. M. Lluch, 2011 .

Rate constants of gas-phase hydrogen abstraction reactions: a balance between the association and the abstraction dynamical bottlenecks

Àngels González-Lafont, J. M. Lluch, 2004 .

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

Àngels González-Lafont, J. M. Lluch, Laura Masgrau, 1999 .

Photo-oxidation of lipids by singlet oxygen: a theoretical study

Àngels González-Lafont, J. M. Lluch, L. Eriksson, 2004 .

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

Àngels González-Lafont, J. M. Lluch, Patricia Saura, 2016, The journal of physical chemistry. B.

Insights into the mechanism of binding of arachidonic acid to mammalian 15-lipoxygenases.

Jean‐Didier Maréchal, Àngels González-Lafont, J. M. Lluch, 2010, The journal of physical chemistry. B.

Interpolated variational transition-state theory: Practical methods for estimating variational transition-state properties and tunneling contributions to chemical reaction rates from electronic structure calculations

D. Truhlar, Àngels González-Lafont, T. Truong, 1991 .

A Molecular Dynamics Simulation of the Binding Modes of d-Glutamate and d-Glutamine to Glutamate Racemase.

X. Daura, Àngels González-Lafont, J. M. Lluch, 2005, Journal of chemical theory and computation.

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

A. Warshel, J. Bertrán, Àngels González-Lafont, 2000, J. Comput. Chem..

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

Àngels González-Lafont, J. M. Lluch, M. Garcia-Viloca, 2022, ACS omega.

Molecular modeling of solvation. Cl−(D2O)

D. Truhlar, Àngels González-Lafont, R. Steckler, 1991 .

The Effect of Solvent Fluctuations in Electron Transfer Processes

J. Bertrán, Àngels González-Lafont, J. M. Lluch, 1988 .

Entropic Effects on the Dynamical Bottleneck Location and Tunneling Contributions for C2H4 + H → C2H5: Variable Scaling of External Correlation Energy for Association Reactions

D. Truhlar, Àngels González-Lafont, J. Villá, 1998 .

Unraveling how the Gly526Ser mutation arrests prostaglandin formation from arachidonic acid catalyzed by cyclooxygenase-2: a combined molecular dynamics and QM/MM study

Àngels González-Lafont, J. M. Lluch, Adrián Suñer-Rubio, 2020, RSC advances.

Methyl vinyl ketone+OH and methacrolein+OH oxidation reactions: a master equation analysis of the pressure- and temperature-dependent rate constants.

Àngels González-Lafont, J. M. Lluch, I. Nebot-Gil, 2007, Chemistry.

Enthalpies of formation of isoprene’s major oxidation byproducts

Àngels González-Lafont, J. M. Lluch, I. Nebot-Gil, 2005 .

On the ionization state of the substrate in the active site of glutamate racemase. A QM/MM study about the importance of being zwitterionic.

Àngels González-Lafont, J. M. Lluch, M. Garcia-Viloca, 2006, The journal of physical chemistry. A.

Pressure dependence in the methyl vinyl ketone + OH and methacrolein + OH oxidation reactions: an electronic structure study.

Àngels González-Lafont, J. M. Lluch, I. Nebot-Gil, 2005, Chemphyschem : a European journal of chemical physics and physical chemistry.

Mechanism of the hydride transfer between Anabaena Tyr303Ser FNR(rd)/FNR(ox) and NADP+/H. A combined pre-steady-state kinetic/ensemble-averaged transition-state theory with multidimensional tunneling study.

Àngels González-Lafont, J. M. Lluch, M. Garcia-Viloca, 2010, The journal of physical chemistry. B.

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

Àngels González-Lafont, J. M. Lluch, Patricia Saura, 2017, The journal of physical chemistry. A.

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

Àngels González-Lafont, J. M. Lluch, Laura Masgrau, 2019, Front. Chem..

Variational transition state theory and tunneling calculations with reorientation of the generalized transition states for methyl cation transfer

J. Bertrán, D. Truhlar, Àngels González-Lafont, 1998 .

A fast radical chain mechanism in the polyfluoroalkoxylation of aromatics through NO2 group displacement. Mechanistic and theoretical studies.

Àngels González-Lafont, J. M. Lluch, Ismael Tejero, 2005, The Journal of organic chemistry.

The nucleophilic aromatic photosubstitutions of 4,5-dinitroveratrole with amines : Photoreductions of aromatic dinitrocompounds

Àngels González-Lafont, J. M. Lluch, J. Bertran, 1987 .

IS AN EXTREMELY LOW-FIELD PROTON SIGNAL IN THE NMR SPECTRUM CONCLUSIVE EVIDENCE FOR A LOW-BARRIER HYDROGEN BOND?

Àngels González-Lafont, J. M. Lluch, M. Garcia-Viloca, 1997 .

On the regioselectivity of 4-nitroanisole photosubstitution with primary amines. A mechanistic and theoretical study

J. Bertrán, Àngels González-Lafont, J. M. Lluch, 1990 .

The mechanism of exchange of intramolecularly hydrogen-bonded protons in a diamide

Àngels González-Lafont, J. M. Lluch, 1992 .

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

J. Bertrán, Àngels González-Lafont, J. M. Lluch, 1991 .

Theoretical modeling of hydroxyl-radical-induced lipid peroxidation reactions.

Àngels González-Lafont, J. M. Lluch, L. Eriksson, 2007, The journal of physical chemistry. B.

The effect of electron-withdrawing groups in the fragmentation of the radical anions of benzyl phenyl ethers

Àngels González-Lafont, J. M. Lluch, M. Geoffroy, 2009 .

Excited states and electronic spectra of monosubstituted benzenes. An AM1 study

J. Bertrán, Àngels González-Lafont, J. M. Lluch, 1988 .

Theoretical study of the unimolecular dissociation of the acetone cation radical

J. Bertrán, Àngels González-Lafont, J. M. Lluch, 1997 .

Explanation of Deuterium and Muonium Kinetic Isotope Effects for Hydrogen Atom Addition to an Olefin

D. Truhlar, Àngels González-Lafont, J. M. Lluch, 1998 .

An intermolecular potential function for the Fe(II)–H2O system from ab initio calculations

J. Bertrán, Àngels González-Lafont, J. M. Lluch, 1986 .

A QM/MM study of the associative mechanism for the phosphorylation reaction catalyzed by protein kinase A and its D166A mutant

Àngels González-Lafont, Mireia Garcia-Viloca, José M. Lluch, 2014, Journal of Computer-Aided Molecular Design.

A QM/MM study of the phosphoryl transfer to the Kemptide substrate catalyzed by protein kinase A. The effect of the phosphorylation state of the protein on the mechanism.

Àngels González-Lafont, J. M. Lluch, M. Garcia-Viloca, 2011, Physical chemistry chemical physics : PCCP.

The role of many-body interactions in the stability of hydrated Cu2+ clusters

J. Bertrán, M. Cordeiro, Àngels González-Lafont, 1990 .

Understanding how cAMP-dependent protein kinase can catalyze phosphoryl transfer in the presence of Ca2+ and Sr2+: a QM/MM study.

Àngels González-Lafont, J. M. Lluch, M. Garcia-Viloca, 2017, Physical chemistry chemical physics : PCCP.

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

Àngels González-Lafont, José M. Lluch, Mireia Garcia-Viloca, 2015 .

A QM/MM study of Kemptide phosphorylation catalyzed by protein kinase A. The role of Asp166 as a general acid/base catalyst.

Àngels González-Lafont, J. M. Lluch, M. Garcia-Viloca, 2015, Physical chemistry chemical physics : PCCP.

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

Àngels González-Lafont, J. M. Lluch, Miquel Canyelles-Niño, 2022, International journal of molecular sciences.

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

Àngels González-Lafont, J. M. Lluch, 2016 .

Accounting for the instantaneous disorder in the enzyme-substrate Michaelis complex to calculate the Gibbs free energy barrier of an enzyme reaction.

Àngels González-Lafont, J. M. Lluch, Laura Masgrau, 2021, Physical chemistry chemical physics : PCCP.

A protocol to obtain multidimensional quantum tunneling corrections derived from QM(DFT)/MM calculations for an enzyme reaction.

Àngels González-Lafont, J. M. Lluch, Jordi Soler, 2020, Physical chemistry chemical physics : PCCP.

Choice of the reaction coordinate in electron-transfer reactions in solution

J. Bertrán, Àngels González-Lafont, J. M. Lluch, 1995 .

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

Juan Manuel Ramírez-Anguita, Àngels González-Lafont, José M. Lluch, 2009, J. Comput. Chem..

Monte Carlo Simulations of Chemical Reactions in Solution

J. Bertrán, Àngels González-Lafont, J. M. Lluch, 2002 .

Influence of the enzyme phosphorylation state and the substrate on PKA enzyme dynamics.

Àngels González-Lafont, J. M. Lluch, M. Garcia-Viloca, 2012, Biophysical chemistry.

Comparative study of the prereactive protein kinase A Michaelis complex with Kemptide substrate

Àngels González-Lafont, Manuel Montenegro, Mireia Garcia-Viloca, 2007, J. Comput. Aided Mol. Des..

The reactions CHnD4−n+OH→P and CH4+OD→CH3+HOD as a test of current direct dynamics computational methods to determine variational transition-state rate constants. I.

Àngels González-Lafont, José M. Lluch, Laura Masgrau, 2001 .

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.

Jean‐Didier Maréchal, Àngels González-Lafont, J. M. Lluch, 2016, Physical chemistry chemical physics : PCCP.

Temperature Dependence of Proton NMR Chemical Shift As a Criterion To Identify Low-Barrier Hydrogen Bonds

Àngels González-Lafont, J. M. Lluch, M. Garcia-Viloca, 1998 .

MORATE: a program for direct dynamics calculations of chemical reaction rates by semiempirical molecular orbital theory

Àngels González-Lafont, Donald G. Truhlar, Thanh N. Truong, 1993 .

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

Àngels González-Lafont, José M. Lluch, Àngels González-Lafont, 2009 .

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

Juan Manuel Ramírez-Anguita, Àngels González-Lafont, José M. Lluch, 2009, J. Comput. Chem..

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

Àngels González-Lafont, José M. Lluch, Núria González-García, 2005, J. Comput. Chem..

On the evaluation of quasi-thermodynamic magnitudes from rate constant values. Influence of the variational and tunnelling contributions

Àngels González-Lafont, J. M. Lluch, Laura Masgrau, 2002 .

How important is the refinement of transition state structures in enzymatic reactions

X. Prat-Resina, Àngels González-Lafont, J. M. Lluch, 2003 .

On the modulation of the substrate activity for the racemization catalyzed by mandelate racemase enzyme. A QM/MM study

X. Prat-Resina, Àngels González-Lafont, J. M. Lluch, 2002 .

Understanding the activation energy trends for the C2H4+OH→C2H4OH reaction by using canonical variational transition state theory

Àngels González-Lafont, J. M. Lluch, J. Corchado, 1997 .

Theoretical study of the mechanism of the hydride transfer between ferredoxin-NADP+ reductase and NADP+: the role of Tyr303.

G. Hummer, E. Rosta, Àngels González-Lafont, 2012, Journal of the American Chemical Society.

Direct dynamics calculation of the kinetic isotope effect for an organic hydrogen-transfer reaction, including corner-cutting tunneling in 21 dimensions

Àngels González-Lafont, Donald G. Truhlar, B. C. Garrett, 1993 .

Variational Transition-State Theory with Optimized Orientation of the Dividing Surface and Semiclassical Tunneling Calculations for Deuterium and Muonium Kinetic Isotope Effects in the Free Radical Association Reaction H + C2H4 → C2H5

Àngels González-Lafont, José M. Lluch, Donald G. Truhlar, 1999 .

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

Àngels González-Lafont, J. M. Lluch, Anna Cebrián-Prats, 2020 .

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

Àngels González-Lafont, J. M. Lluch, Anna Cebrián-Prats, 2019, ACS Omega.

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

Àngels González-Lafont, J. M. Lluch, M. Garcia-Viloca, 2009 .

A role of Gln596 in fine-tuning mammalian ALOX15 specificity, protein stability and allosteric properties.

Àngels González-Lafont, J. M. Lluch, G. Mei, 2020, Biochimica et biophysica acta. Molecular and cell biology of lipids.

Evolutionary alteration of ALOX15 specificity optimizes the biosynthesis of antiinflammatory and proresolving lipoxins

Àngels González-Lafont, J. M. Lluch, H. Kuhn, 2016, Proceedings of the National Academy of Sciences.

An insight into the regiospecificity of linoleic acid peroxidation catalyzed by mammalian 15-lipoxygenases.

Àngels González-Lafont, J. M. Lluch, R. Suardíaz, 2013, The journal of physical chemistry. B.

A variational transition state theory description of periselectivity effects on cycloadditions of ketenes with cyclopentadiene

Àngels González-Lafont, J. M. Lluch, Ricard Gelabert, 2011 .

Kinetic study on the reaction of OH radical with dimethyl sulfide in the absence of oxygen.

Núria González-García, Àngels González-Lafont, J. M. Lluch, 2007, Chemphyschem : a European journal of chemical physics and physical chemistry.

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

Àngels González-Lafont, J. M. Lluch, R. Suardíaz, 2014 .

Variational Transition-State Theory with Multidimensional, Semiclassical, Ground-State Transmission Coefficients: Applications to Secondary Deuterium Kinetic Isotope Effects in Reactions Involving Methane and Chloromethane

Gillian C. Lynch, D. Truhlar, Àngels González-Lafont, 1992 .

On the interpolation of the frequencies of vibrational modes in variational transition state calculations: an adiabatic or diabatic scheme?

J. Bertrán, Àngels González-Lafont, J. M. Lluch, 1996 .

A theoretical study of the competitive homolytic/heterolytic aniomesolytic cleavages of C-O alkyl ether bonds.

Àngels González-Lafont, J. M. Lluch, X. Asensio, 2005, Journal of Organic Chemistry.

Thermodynamics, kinetics, and dynamics of the two alternative aniomesolytic fragmentations of C-O bonds: an electrochemical and theoretical study.

Àngels González-Lafont, J. M. Lluch, L. Pisano, 2002, Journal of the American Chemical Society.

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?

Àngels González-Lafont, J. M. Lluch, H. Kuhn, 2023, Molecules.

ON THE INTRAMOLECULAR PROTON TRANSFERS IN N,N'-BIS(SALICYLIDENE)-P-PHENYLENEDIAMINE

Àngels González-Lafont, J. M. Lluch, Silvia Álvarez-Santos, 1994 .

Mutations of triad determinants changes the substrate alignment at the catalytic center of human ALOX5.

Àngels González-Lafont, J. M. Lluch, I. Ivanov, 2019, ACS chemical biology.

Theoretical analysis of the catalytic mechanism of Helicobacter pylori glutamate racemase.

Àngels González-Lafont, J. M. Lluch, M. Garcia-Viloca, 2012, The journal of physical chemistry. B.

How the substrate D-glutamate drives the catalytic action of Bacillus subtilis glutamate racemase.

Àngels González-Lafont, J. M. Lluch, M. Garcia-Viloca, 2009, Journal of the American Chemical Society.

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

Àngels González-Lafont, José M. Lluch, Xavier Prat-Resina, 2004 .

Methanesulfinic acid reaction with OH: mechanism, rate constants, and atmospheric implications.

Àngels González-Lafont, J. M. Lluch, Núria González-García, 2007, The journal of physical chemistry. A.

Variational transition-state theory study of the dimethyl sulfoxide (DMSO) and OH reaction.

Àngels González-Lafont, J. M. Lluch, Núria González-García, 2006, The journal of physical chemistry. A.

Analytical potential from ab initio calculations for the Fe+‐H2O and Feo‐H2O systems

J. Bertrán, Àngels González-Lafont, J. M. Lluch, 1988 .

Tunneling in green tea: understanding the antioxidant activity of catechol-containing compounds. A variational transition-state theory study.

Àngels González-Lafont, J. M. Lluch, Ismael Tejero, 2007, Journal of the American Chemical Society.

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.

Àngels González-Lafont, J. M. Lluch, H. Kuhn, 2022, Journal of medicinal chemistry.

Conformational Heterogeneity and Cooperative Effects of Mammalian ALOX15

Àngels González-Lafont, J. M. Lluch, H. Kuhn, 2021, International journal of molecular sciences.

Role of Arg403 for thermostability and catalytic activity of rabbit 12/15-lipoxygenase.

Àngels González-Lafont, G. Mei, I. Ivanov, 2013, Biochimica et biophysica acta.

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

D. Svergun, Àngels González-Lafont, J. M. Lluch, 2012, Proteins.

A QM/MM Exploration of the Potential Energy Surface of Pyruvate to Lactate Transformation Catalyzed by LDH. Improving the Accuracy of Semiempirical Descriptions.

Àngels González-Lafont, J. M. Lluch, M. Garcia-Viloca, 2005, Journal of chemical theory and computation.

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

Àngels González-Lafont, J. M. Lluch, Miquel Canyelles-Niño, 2023, International journal of molecular sciences.

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

Àngels González-Lafont, J. M. Lluch, D. Heydeck, 2018, Chemistry.

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.

E. Rosta, Àngels González-Lafont, J. M. Lluch, 2016, Journal of chemical theory and computation.

Insights into the mechanism of binding of arachidonic acid to mammalian 15-lipoxygenases.

Jean‐Didier Maréchal, Àngels González-Lafont, J. M. Lluch, 2010, The journal of physical chemistry. B.

Theoretical study of the role of arginine 127 in the water-promoted mechanism of peptide cleavage by carboxypeptidase A

B. Oliva, Àngels González-Lafont, J. M. Lluch, 1998 .

Rate constants for the hydrogen abstractions in the OH-initiated oxidation of glycolaldehyde. A variational transition-state theory calculation

Àngels González-Lafont, J. M. Lluch, I. Nebot-Gil, 2004 .

Variational Transition-State Theory Rate Constant Calculations of the OH + CH3SH Reaction and Several Isotopic Variants

Àngels González-Lafont, J. M. Lluch, Laura Masgrau, 2003 .

Test of variational transition state theory with multidimensional tunneling contributions against experimental kinetic isotope effects for the CHnD4−n + OH→P (n=0, 4) reactions

Àngels González-Lafont, J. M. Lluch, Laura Masgrau, 2002 .

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

Àngels González-Lafont, J. M. Lluch, Alejandro Cruz, 2020, The journal of physical chemistry. B.

A theoretical analysis of rate constants and kinetic isotope effects corresponding to different reactant valleys in lactate dehydrogenase.

Àngels González-Lafont, J. M. Lluch, M. Garcia-Viloca, 2006, Journal of the American Chemical Society.

Testing electronic structure methods for describing intermolecular H · · · H interactions in supramolecular chemistry

Àngels González-Lafont, Matthew P. Repasky, Ricard Casadesús, 2004, J. Comput. Chem..