Lista de obras -

A Novel Strategy to Study Electrostatic Effects in Chemical Reactions: Differences between the Role of Solvent and the Active Site of Chalcone Isomerase in a Michael Addition

scientific article published on 10 April 2012

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

artículo científico publicado en 2005

A computational study of the phosphoryl transfer reaction between ATP and Dha in aqueous solution.

artículo científico publicado en 2015

Activation Free Energy of CatecholO-Methyltransferase. Corrections to the Potential of Mean Force†

artículo científico publicado en 2006

Analysis of the decarboxylation step in mammalian histidine decarboxylase. A computational study

artículo científico publicado en 2008

Chemical Ligation and Isotope Labeling to Locate Dynamic Effects during Catalysis by Dihydrofolate Reductase

artículo científico publicado en 2015

Comparative computational analysis of different active site conformations and substrates in a chalcone isomerase catalyzed reaction

artículo científico publicado en 2006

Computational simulation of the lifetime of the methoxymethyl cation in water. A simple model for a glycosyl cation: when is an intermediate an intermediate?

artículo científico publicado en 2010

Critical role of substrate conformational change in the proton transfer process catalyzed by 4-oxalocrotonate tautomerase.

artículo científico publicado en 2009

Dynamic effects on reaction rates in a Michael addition catalyzed by chalcone isomerase. Beyond the frozen environment approach.

artículo científico publicado en 2008

Ensemble-averaged QM/MM kinetic isotope effects for the S(N)2 reaction of cyanide anions with chloroethane in DMSO solution

artículo científico publicado en 2012

Enzymatic effects on reactant and transition states. The case of chalcone isomerase

artículo científico publicado en 2007

Heavy enzymes--experimental and computational insights in enzyme dynamics

artículo científico publicado en 2014

Hybrid quantum mechanics/molecular mechanics simulations with two-dimensional interpolated corrections: application to enzymatic processes

artículo científico publicado en 2006

Hybrid schemes based on quantum mechanics/molecular mechanics simulations goals to success, problems, and perspectives.

artículo científico

Hydrolysis of phosphotriesters: a theoretical analysis of the enzymatic and solution mechanisms.

artículo científico publicado en 2012

Increased dynamic effects in a catalytically compromised variant of Escherichia coli dihydrofolate reductase.

artículo científico publicado en 2013

Isotope Substitution of Promiscuous Alcohol Dehydrogenase Reveals the Origin of Substrate Preference in the Transition State

artículo científico publicado en 2018

Linking Electrostatic Effects and Protein Motions in Enzymatic Catalysis. A Theoretical Analysis of Catechol O-Methyltransferase

artículo científico publicado en 2014

Minimization of dynamic effects in the evolution of dihydrofolate reductase† †Electronic supplementary information (ESI) available: Full experimental procedures; mass spectra of purified proteins; circular dichroism spectra, tabulated experimental d

artículo científico publicado en 2016

Protein isotope effects in dihydrofolate reductase from Geobacillus stearothermophilus show entropic-enthalpic compensatory effects on the rate constant

artículo científico publicado en 2014

QM/MM simulations for methyl transfer in solution and catalysed by COMT: ensemble-averaging of kinetic isotope effects

scientific article published on 29 October 2008

QM/MM study of l-lactate oxidation by flavocytochrome b2.

artículo científico publicado en 2016

Testing Affordable Strategies for the Computational Study of Reactivity in Cysteine Proteases: The Case of SARS-CoV-2 3CL Protease Inhibition

artículo científico publicado en 2022

Theoretical Modeling on the Reaction Mechanism of p-Nitrophenylmethylphosphate Alkaline Hydrolysis and its Kinetic Isotope Effects

artículo científico publicado en 2009

Toward an Automatic Determination of Enzymatic Reaction Mechanisms and Their Activation Free Energies.

artículo científico publicado en 2013

Translocation of enzymes into a mesoporous MOF for enhanced catalytic activity under extreme conditions

artículo científico publicado en 2019

Tuning the Phosphoryl Donor Specificity of Dihydroxyacetone Kinase from ATP to Inorganic Polyphosphate. An Insight from Computational Studies

artículo científico publicado en 2015

Why are some Enzymes Dimers? Flexibility and Catalysis in Thermotoga Maritima Dihydrofolate Reductase

scientific article published on 13 May 2019

Lista de obras de

A Novel Strategy to Study Electrostatic Effects in Chemical Reactions: Differences between the Role of Solvent and the Active Site of Chalcone Isomerase in a Michael Addition

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

A computational study of the phosphoryl transfer reaction between ATP and Dha in aqueous solution.

Activation Free Energy of CatecholO-Methyltransferase. Corrections to the Potential of Mean Force†

Analysis of the decarboxylation step in mammalian histidine decarboxylase. A computational study

Chemical Ligation and Isotope Labeling to Locate Dynamic Effects during Catalysis by Dihydrofolate Reductase

Comparative computational analysis of different active site conformations and substrates in a chalcone isomerase catalyzed reaction

Computational simulation of the lifetime of the methoxymethyl cation in water. A simple model for a glycosyl cation: when is an intermediate an intermediate?

Critical role of substrate conformational change in the proton transfer process catalyzed by 4-oxalocrotonate tautomerase.

Dynamic effects on reaction rates in a Michael addition catalyzed by chalcone isomerase. Beyond the frozen environment approach.

Ensemble-averaged QM/MM kinetic isotope effects for the S(N)2 reaction of cyanide anions with chloroethane in DMSO solution

Enzymatic effects on reactant and transition states. The case of chalcone isomerase

Heavy enzymes--experimental and computational insights in enzyme dynamics

Hybrid quantum mechanics/molecular mechanics simulations with two-dimensional interpolated corrections: application to enzymatic processes

Hybrid schemes based on quantum mechanics/molecular mechanics simulations goals to success, problems, and perspectives.

Hydrolysis of phosphotriesters: a theoretical analysis of the enzymatic and solution mechanisms.

Increased dynamic effects in a catalytically compromised variant of Escherichia coli dihydrofolate reductase.

Isotope Substitution of Promiscuous Alcohol Dehydrogenase Reveals the Origin of Substrate Preference in the Transition State

Linking Electrostatic Effects and Protein Motions in Enzymatic Catalysis. A Theoretical Analysis of Catechol O-Methyltransferase

Minimization of dynamic effects in the evolution of dihydrofolate reductase† †Electronic supplementary information (ESI) available: Full experimental procedures; mass spectra of purified proteins; circular dichroism spectra, tabulated experimental d

Protein isotope effects in dihydrofolate reductase from Geobacillus stearothermophilus show entropic-enthalpic compensatory effects on the rate constant

QM/MM simulations for methyl transfer in solution and catalysed by COMT: ensemble-averaging of kinetic isotope effects

QM/MM study of l-lactate oxidation by flavocytochrome b2.

Testing Affordable Strategies for the Computational Study of Reactivity in Cysteine Proteases: The Case of SARS-CoV-2 3CL Protease Inhibition

Theoretical Modeling on the Reaction Mechanism of p-Nitrophenylmethylphosphate Alkaline Hydrolysis and its Kinetic Isotope Effects

Toward an Automatic Determination of Enzymatic Reaction Mechanisms and Their Activation Free Energies.

Translocation of enzymes into a mesoporous MOF for enhanced catalytic activity under extreme conditions

Tuning the Phosphoryl Donor Specificity of Dihydroxyacetone Kinase from ATP to Inorganic Polyphosphate. An Insight from Computational Studies

Why are some Enzymes Dimers? Flexibility and Catalysis in Thermotoga Maritima Dihydrofolate Reductase