List of works - Àngels González-Lafont

A Molecular Dynamics Simulation of the Binding Modes ofd-Glutamate andd-Glutamine to Glutamate Racemase

article

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

scientific article published in April 2007

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

scientific article published on 01 July 2005

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

scientific article published on 23 December 2014

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

scientific article published on 17 August 2014

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.

scientific article

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

scientific article

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

scientific article published on 24 November 2020

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

scientific article published on 01 December 2006

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

scientific article published on 01 January 2005

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

scientific article

Canonical variational transition-state theory study of the CF3CH2CH3 + OH reaction

scientific article published on 15 December 2007

Canonical variational transition-state theory study of the CF3CHFCH2F + OH reaction

scientific article published on 01 March 2010

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

scientific article published on 01 October 2007

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

scientific article published on 4 August 2016

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

scientific article published on 04 December 2020

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

scientific article

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

scientific article

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

scientific article published on 01 December 2006

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

scientific article published on 13 July 2016

Formation pathways of DMSO from DMS-OH in the presence of O(2) and NO(x): A theoretical study.

scientific article published in January 2009

Formation pathways of DMSO(2) in the addition channel of the OH-initiated DMS oxidation: A theoretical study.

scientific article

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

scientific article published on 24 December 2015

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

scientific article published in March 2009

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

scientific article published on 17 November 2011

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

scientific article published on 28 November 2017

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

scientific article published in May 2010

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

scientific article published on 03 September 2014

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

scientific article

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

scientific article published on 01 February 2007

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

scientific article published on 21 December 2011

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

scientific article published on 17 July 2007

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

scientific article

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

scientific article published on 12 November 2019

New insights into the reaction mechanism catalyzed by the glutamate racemase enzyme: pH titration curves and classical molecular dynamics simulations

scientific article published on 08 February 2007

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

article

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

scientific article published in January 2006

Reaction mechanism of the mandelate anion racemization catalyzed by mandelate racemase enzyme: a QM/MM molecular dynamics free energy study

scientific article published on 01 November 2005

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

scientific article published on 17 April 2014

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

scientific article published on February 22, 2013

Searching for Saddle Points by Using the Nudged Elastic Band Method: An Implementation for Gas-Phase Systems

scientific article published in July 2006

Substrate binding to mammalian 15-lipoxygenase

scientific article published on 23 August 2011

Synthetic Photoswitchable Neurotransmitters Based on Bridged Azobenzenes

scientific article published on 09 May 2019

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

scientific article published in January 2004

Theoretical Analysis of the Catalytic Mechanism of Helicobacter pylori Glutamate Racemase ⬇️

scientific article published on 05 October 2012

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

scientific article published in 2012

Theoretical modeling of hydroxyl-radical-induced lipid peroxidation reactions

scientific article published on 02 May 2007

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

scientific article published in May 2002

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

scientific article published on 5 April 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

scientific article published on 09 March 2016

Variational transition state theory as a tool to determine kinetic selectivity in reactions involving a valley-ridge inflection point

scientific article published on 01 October 2004

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

scientific article published in January 2006

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

scientific article published on 03 May 2011

List of works by Àngels González-Lafont

A Molecular Dynamics Simulation of the Binding Modes ofd-Glutamate andd-Glutamine to Glutamate Racemase

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

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

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

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

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.

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

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

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

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

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

Canonical variational transition-state theory study of the CF3CH2CH3 + OH reaction

Canonical variational transition-state theory study of the CF3CHFCH2F + OH reaction

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

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

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

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

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

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

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

Formation pathways of DMSO from DMS-OH in the presence of O(2) and NO(x): A theoretical study.

Formation pathways of DMSO(2) in the addition channel of the OH-initiated DMS oxidation: A theoretical study.

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

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

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

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

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

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

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

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

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

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

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

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

New insights into the reaction mechanism catalyzed by the glutamate racemase enzyme: pH titration curves and classical molecular dynamics simulations

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

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

Reaction mechanism of the mandelate anion racemization catalyzed by mandelate racemase enzyme: a QM/MM molecular dynamics free energy study

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

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

Searching for Saddle Points by Using the Nudged Elastic Band Method: An Implementation for Gas-Phase Systems

Substrate binding to mammalian 15-lipoxygenase

Synthetic Photoswitchable Neurotransmitters Based on Bridged Azobenzenes

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

Theoretical Analysis of the Catalytic Mechanism of Helicobacter pylori Glutamate Racemase ⬇️

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

Theoretical modeling of hydroxyl-radical-induced lipid peroxidation reactions

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

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

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

Variational transition state theory as a tool to determine kinetic selectivity in reactions involving a valley-ridge inflection point

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

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