Lista de obras - Vicent Moliner - Dominio Público Uruguay

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 QM/MM study of the complexes formed by aluminum and iron with serum transferrin at neutral and acidic pH

artículo científico publicado en 2011

A Theoretical Study of the Favorskii Rearrangement. Calculation of Gas-Phase Reaction Paths and Solvation Effects on the Molecular Mechanism for the Transposition of the α-Chlorocyclobutanone

scientific article published in 1997

A density functional study of flavonoid compounds with anti-HIV activity

artículo científico publicado en 2006

A hybrid potential reaction path and free energy study of the chorismate mutase reaction

artículo científico publicado en 2001

A quantum mechanic/molecular mechanic study of the wild-type and N155S mutant HIV-1 integrase complexed with diketo acid.

artículo científico publicado en 2007

A quantum mechanics/molecular mechanics study of the catalytic mechanism of the thymidylate synthase.

artículo científico publicado en 2007

A quantum mechanics/molecular mechanics study of the protein-ligand interaction for inhibitors of HIV-1 integrase

scientific article published on 01 January 2007

A quantum mechanics/molecular mechanics study of the protein-ligand interaction of two potent inhibitors of human O-GlcNAcase: PUGNAc and NAG-thiazoline

artículo científico publicado en 2008

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

artículo científico publicado en 2006

A theoretical study of carbon–carbon bond formation by a Michael-type addition

artículo científico publicado en 2012

A theoretical study of the catalytic mechanism of formate dehydrogenase.

artículo científico publicado en 2008

Ab initio perturbed ion calculations on Ni2+·KZnF3 and Ni2+ ·KMgF3. A structural study

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

artículo científico publicado en 2006

An AM1 theoretical study on the effect of Zn2+ Lewis acid catalysis on the mechanism of the cycloaddition between 3-phenyl-1-(2-pyridyl)-2-propen-1-one and cyclopentadiene

Application of Grote−Hynes Theory to the Reaction Catalyzed by Thymidylate Synthase

artículo científico publicado en 2010

Author Correction: Revealing the mechanism for covalent inhibition of glycoside hydrolases by carbasugars at an atomic level

scientific article published in Nature Communications

Benchmarking Quantum Mechanics/Molecular Mechanics (QM/MM) Methods on the Thymidylate Synthase-Catalyzed Hydride Transfer.

artículo científico publicado en 2017

Binding isotope effects as a tool for distinguishing hydrophobic and hydrophilic binding sites of HIV-1 RT.

artículo científico publicado en 2014

Calculation of binding energy using BLYP/MM for the HIV-1 integrase complexed with the S-1360 and two analogues

scientific article published on 13 March 2007

Catalysis in glycine N-methyltransferase: testing the electrostatic stabilization and compression hypothesis

artículo científico publicado en 2006

Catalytic enantioselective epoxidation of nitroalkenes.

artículo científico publicado en 2016

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

artículo científico publicado en 2015

Computational Studies of Candida Antarctica Lipase B to Test Its Capability as a Starting Point To Redesign New Diels-Alderases

artículo científico publicado en 2015

Computational analysis of human OGA structure in complex with PUGNAc and NAG-thiazoline derivatives

scientific article published on 18 September 2012

Computational design of biological catalysts.

artículo científico publicado en 2008

Computational strategies for the design of new enzymatic functions

artículo científico publicado en 2015

Computational study on hydrolysis of cefotaxime in gas phase and in aqueous solution

artículo científico publicado en 2012

Computer-aided rational design of catalytic antibodies: The 1F7 case

artículo científico publicado en 2007

Computing kinetic isotope effects for chorismate mutase with high accuracy. A new DFT/MM strategy

artículo científico publicado en 2005

Convergence of theory and experiment on the role of preorganization, quantum tunneling and enzyme motions into flavoenzyme-catalyzed hydride transfer.

artículo científico publicado en 2017

Coupling between protein and reaction dynamics in enzymatic processes: application of Grote-Hynes Theory to catechol O-methyltransferase

artículo científico publicado en 2006

Coupling of the guanosine glycosidic bond conformation and the ribonucleotide cleavage reaction: implications for barnase catalysis

artículo científico publicado en 2008

Dependence of enzyme reaction mechanism on protonation state of titratable residues and QM level description: lactate dehydrogenase

artículo científico publicado en 2005

Dioxygen activation by mononuclear copper enzymes: insights from a tripodal ligand mimicking their Cu(M) coordination sphere

artículo científico publicado en 2009

Do zwitterionic species exist in the non-enzymatic peptide bond formation?

artículo científico publicado en 2012

Dynamic and Electrostatic Effects on the Reaction Catalyzed by HIV-1 Protease

artículo científico publicado en 2016

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

artículo científico publicado en 2008

Electron and Hydrogen Atom Transfers in the Hydride Carrier Protein EmoB.

artículo científico publicado en 2014

Enzymatic Δ 1 -Dehydrogenation of 3-Ketosteroids—Reconciliation of Kinetic Isotope Effects with the Reaction Mechanism

artículo científico publicado en 2021

Enzyme molecular mechanism as a starting point to design new inhibitors: a theoretical study of O-GlcNAcase

artículo científico publicado en 2011

Experimental and Computational Studies Delineate the Role of Asparagine 177 in Hydride Transfer for E. coli Thymidylate Synthase

artículo científico publicado en 2018

First quantum mechanics/molecular mechanics studies of the inhibition mechanism of cruzain by peptidyl halomethyl ketones

artículo científico publicado en 2015

Heavy enzymes--experimental and computational insights in enzyme dynamics

artículo científico publicado en 2014

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

Improving the QM/MM Description of Chemical Processes: A Dual Level Strategy To Explore the Potential Energy Surface in Very Large Systems

artículo científico publicado en 2005

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

artículo científico publicado en 2013

Insights on the origin of catalysis on glycine N-methyltransferase from computational modelling.

artículo científico publicado en 2018

Intrinsically Competitive Photoinduced Polycyclization and Double-Bond Shift through a Boatlike Conical Intersection This work was supported by the Università di Siena (P.A.R. 99/00), the Università di Bologna (MURST ex-60 %), NATO (CRG 950748), an

artículo científico publicado en 2001

Investigation of the hydroxylation mechanism of noncoupled copper oxygenases by ab initio molecular dynamics simulations.

artículo científico publicado en 2013

Ionic structures as intercalation compound host lattices. An ab initio perturbed ion study on lattice stretching

Is Promiscuous CALB a Good Scaffold for Designing New Epoxidases?

article

Long distance electron-transfer mechanism in peptidylglycine alpha-hydroxylating monooxygenase: a perfect fitting for a water bridge

artículo científico publicado en 2007

Mechanism and plasticity of isochorismate pyruvate lyase: a computational study

artículo científico publicado en 2009

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

Modeling methods for studying post-translational and transcriptional modifying enzymes.

artículo científico publicado en 2012

On the nature of the transition state in catechol O-methyltransferase. A complementary study based on molecular dynamics and potential energy surface explorations

artículo científico publicado en 2005

Parallel reaction pathways and noncovalent intermediates in thymidylate synthase revealed by experimental and computational tools

article published in the Proceedings of the National Academy of Sciences of the United States of America

Peptide Bond Formation Mechanism Catalyzed by Ribosome

artículo científico publicado en 2015

Predicting an improvement of secondary catalytic activity of promiscuous isochorismate pyruvate lyase by computational design.

artículo científico publicado en 2008

Preorganization and reorganization as related factors in enzyme catalysis: the chorismate mutase case

artículo científico publicado en 2003

Promiscuity in alkaline phosphatase superfamily. Unraveling evolution through molecular simulations.

artículo científico publicado en 2011

Protein Conformational Landscapes and Catalysis. Influence of Active Site Conformations in the Reaction Catalyzed by L-Lactate Dehydrogenase

artículo científico publicado en 2015

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 Calculations Suggest a Novel Intermediate Following the Proton Abstraction Catalyzed by Thymidylate Synthase ⬇️

artículo científico publicado el 22 de marzo de 2013

QM/MM calculations of kinetic isotope effects in the chorismate mutase active site

artículo científico publicado en 2003

QM/MM determination of kinetic isotope effects for COMT-catalyzed methyl transfer does not support compression hypothesis

artículo científico publicado en 2004

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

artículo científico publicado en 2016

QM/MM study of thymidylate synthase: enzymatic motions and the temperature dependence of the rate limiting step.

artículo científico publicado en 2009

Quantum Mechanics/Molecular Mechanics Studies of the Mechanism of Cysteine Proteases Inhibition by Dipeptidyl Nitroalkenes

scientific article published on 20 January 2020

Quantum mechanical/molecular mechanical molecular dynamics simulation of wild-type and seven mutants of CpNagJ in complex with PUGNAc.

artículo científico publicado en 2010

Quantum mechanics/molecular mechanics studies of the mechanism of cysteine protease inhibition by peptidyl-2,3-epoxyketones.

artículo científico publicado en 2017

Quantum mechanics/molecular mechanics studies of the mechanism of falcipain-2 inhibition by the epoxysuccinate E64.

artículo científico publicado en 2014

Reaction Mechanism of Organocatalytic Michael Addition of Nitromethane to Cinnamaldehyde: A Case Study on Catalyst Regeneration and Solvent Effects.

artículo científico publicado en 2017

Reactivity and Selectivity of Iminium Organocatalysis Improved by a Protein Host.

artículo científico publicado en 2018

Revealing the Origin of the Efficiency of the De Novo Designed Kemp Eliminase HG-3.17 by Comparison with the Former Developed HG-3.

artículo científico publicado en 2017

Revealing the mechanism for covalent inhibition of glycoside hydrolases by carbasugars at an atomic level

artículo científico publicado en 2018

Role of solvent on nonenzymatic peptide bond formation mechanisms and kinetic isotope effects.

artículo científico publicado en 2013

Secondary Amine Catalysis in Enzyme Design: Broadening Protein Template Diversity through Genetic Code Expansion

artículo científico publicado en 2024

Singlet-triplet gaps in large multireference systems: spin-flip-driven alternatives for bioinorganic modeling

artículo científico publicado en 2007

Special issue in computational modeling on biological systems

artículo científico publicado en 2015

Stereoselectivity behavior of the AZ28 antibody catalyzed oxy-Cope rearrangement

scientific article published on 01 January 2006

Studying the role of protein dynamics in an SN2 enzyme reaction using free-energy surfaces and solvent coordinates

artículo científico publicado en 2013

Temperature dependence of dynamic, tunnelling and kinetic isotope effects in formate dehydrogenase

article published in 2018

The catalytic mechanism of glyceraldehyde 3-phosphate dehydrogenase from Trypanosoma cruzi elucidated via the QM/MM approach

scientific article published on 01 March 2013

The influence of active site conformations on the hydride transfer step of the thymidylate synthase reaction mechanism

artículo científico publicado en 2015

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

artículo científico publicado en 2009

Theoretical QM/MM studies of enzymatic pericyclic reactions.

artículo científico publicado en 2010

Theoretical Study of the Phosphoryl Transfer Reaction from ATP to Dha Catalyzed by DhaK from Escherichia coli

artículo científico publicado en 2017

Theoretical estimation of redox potential of biological quinone cofactors

artículo científico publicado en 2017

Theoretical exploration of the oxidative properties of a [(tren Me1)CuO2]+ adduct relevant to copper monooxygenase enzymes: insights into competitive dehydrogenation versus hydroxylation reaction pathways.

artículo científico publicado en 2008

Theoretical modeling of enzyme catalytic power: analysis of "cratic" and electrostatic factors in catechol O-methyltransferase

artículo científico publicado en 2003

Theoretical modeling of the reaction mechanism of phosphate monoester hydrolysis in alkaline phosphatase

artículo científico publicado en 2009

Theoretical modelling of tripodal CuN3 and CuN4 cuprous complexes interacting with O2, CO or CH3CN

artículo científico publicado en 2006

Theoretical site-directed mutagenesis: Asp168Ala mutant of lactate dehydrogenase.

artículo científico publicado en 2008

Theoretical studies of HIV-1 reverse transcriptase inhibition ⬇️

artículo científico publicado el 23 de julio de 2012

Theoretical studies of the hydrolysis of antibiotics catalyzed by a metallo-β-lactamase.

artículo científico publicado en 2015

Theoretical study of catalytic efficiency of a Diels-Alderase catalytic antibody: an indirect effect produced during the maturation process

scientific article published on 01 January 2008

Theoretical study of phosphodiester hydrolysis in nucleotide pyrophosphatase/phosphodiesterase. Environmental effects on the reaction mechanism.

artículo científico publicado en 2010

Theoretical study of the inhibition mechanism of human 20S proteasome by dihydroeponemycin.

artículo científico publicado en 2018

Theoretical study of the temperature dependence of dynamic effects in thymidylate synthase

artículo científico publicado en 2010

Towards a rational design of antibody catalysts through computational chemistry

artículo científico publicado en 2005

Transfer hydrogenations catalyzed by streptavidin-hosted secondary amine organocatalysts

artículo científico publicado en 2021

Understanding the different activities of highly promiscuous MbtI by computational methods

artículo científico publicado en 2012

Unraveling the role of protein dynamics in dihydrofolate reductase catalysis

scientific article published on 24 September 2013

Using Grote−Hynes Theory To Quantify Dynamical Effects on the Reaction Rate of Enzymatic Processes. The Case of Methyltransferases†

artículo científico publicado en 2008

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

scientific article published on 13 May 2019

“Eppur si muove” (yet it moves) ⬇️

artículo científico publicado el 13 de septiembre de 2011

Lista de obras de Vicent Moliner

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 QM/MM study of the complexes formed by aluminum and iron with serum transferrin at neutral and acidic pH

A Theoretical Study of the Favorskii Rearrangement. Calculation of Gas-Phase Reaction Paths and Solvation Effects on the Molecular Mechanism for the Transposition of the α-Chlorocyclobutanone

A density functional study of flavonoid compounds with anti-HIV activity

A hybrid potential reaction path and free energy study of the chorismate mutase reaction

A quantum mechanic/molecular mechanic study of the wild-type and N155S mutant HIV-1 integrase complexed with diketo acid.

A quantum mechanics/molecular mechanics study of the catalytic mechanism of the thymidylate synthase.

A quantum mechanics/molecular mechanics study of the protein-ligand interaction for inhibitors of HIV-1 integrase

A quantum mechanics/molecular mechanics study of the protein-ligand interaction of two potent inhibitors of human O-GlcNAcase: PUGNAc and NAG-thiazoline

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

A theoretical study of carbon–carbon bond formation by a Michael-type addition

A theoretical study of the catalytic mechanism of formate dehydrogenase.

Ab initio perturbed ion calculations on Ni2+·KZnF3 and Ni2+ ·KMgF3. A structural study

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

An AM1 theoretical study on the effect of Zn2+ Lewis acid catalysis on the mechanism of the cycloaddition between 3-phenyl-1-(2-pyridyl)-2-propen-1-one and cyclopentadiene

Application of Grote−Hynes Theory to the Reaction Catalyzed by Thymidylate Synthase

Author Correction: Revealing the mechanism for covalent inhibition of glycoside hydrolases by carbasugars at an atomic level

Benchmarking Quantum Mechanics/Molecular Mechanics (QM/MM) Methods on the Thymidylate Synthase-Catalyzed Hydride Transfer.

Binding isotope effects as a tool for distinguishing hydrophobic and hydrophilic binding sites of HIV-1 RT.

Calculation of binding energy using BLYP/MM for the HIV-1 integrase complexed with the S-1360 and two analogues

Catalysis in glycine N-methyltransferase: testing the electrostatic stabilization and compression hypothesis

Catalytic enantioselective epoxidation of nitroalkenes.

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

Computational Studies of Candida Antarctica Lipase B to Test Its Capability as a Starting Point To Redesign New Diels-Alderases

Computational analysis of human OGA structure in complex with PUGNAc and NAG-thiazoline derivatives

Computational design of biological catalysts.

Computational strategies for the design of new enzymatic functions

Computational study on hydrolysis of cefotaxime in gas phase and in aqueous solution

Computer-aided rational design of catalytic antibodies: The 1F7 case

Computing kinetic isotope effects for chorismate mutase with high accuracy. A new DFT/MM strategy

Convergence of theory and experiment on the role of preorganization, quantum tunneling and enzyme motions into flavoenzyme-catalyzed hydride transfer.

Coupling between protein and reaction dynamics in enzymatic processes: application of Grote-Hynes Theory to catechol O-methyltransferase

Coupling of the guanosine glycosidic bond conformation and the ribonucleotide cleavage reaction: implications for barnase catalysis

Dependence of enzyme reaction mechanism on protonation state of titratable residues and QM level description: lactate dehydrogenase

Dioxygen activation by mononuclear copper enzymes: insights from a tripodal ligand mimicking their Cu(M) coordination sphere

Do zwitterionic species exist in the non-enzymatic peptide bond formation?

Dynamic and Electrostatic Effects on the Reaction Catalyzed by HIV-1 Protease

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

Electron and Hydrogen Atom Transfers in the Hydride Carrier Protein EmoB.

Enzymatic Δ 1 -Dehydrogenation of 3-Ketosteroids—Reconciliation of Kinetic Isotope Effects with the Reaction Mechanism

Enzyme molecular mechanism as a starting point to design new inhibitors: a theoretical study of O-GlcNAcase

Experimental and Computational Studies Delineate the Role of Asparagine 177 in Hydride Transfer for E. coli Thymidylate Synthase

First quantum mechanics/molecular mechanics studies of the inhibition mechanism of cruzain by peptidyl halomethyl ketones

Heavy enzymes--experimental and computational insights in enzyme dynamics

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.

Improving the QM/MM Description of Chemical Processes: A Dual Level Strategy To Explore the Potential Energy Surface in Very Large Systems

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

Insights on the origin of catalysis on glycine N-methyltransferase from computational modelling.

Intrinsically Competitive Photoinduced Polycyclization and Double-Bond Shift through a Boatlike Conical Intersection This work was supported by the Università di Siena (P.A.R. 99/00), the Università di Bologna (MURST ex-60 %), NATO (CRG 950748), an

Investigation of the hydroxylation mechanism of noncoupled copper oxygenases by ab initio molecular dynamics simulations.

Ionic structures as intercalation compound host lattices. An ab initio perturbed ion study on lattice stretching

Is Promiscuous CALB a Good Scaffold for Designing New Epoxidases?

Long distance electron-transfer mechanism in peptidylglycine alpha-hydroxylating monooxygenase: a perfect fitting for a water bridge

Mechanism and plasticity of isochorismate pyruvate lyase: a computational study

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

Modeling methods for studying post-translational and transcriptional modifying enzymes.

On the nature of the transition state in catechol O-methyltransferase. A complementary study based on molecular dynamics and potential energy surface explorations

Parallel reaction pathways and noncovalent intermediates in thymidylate synthase revealed by experimental and computational tools

Peptide Bond Formation Mechanism Catalyzed by Ribosome

Predicting an improvement of secondary catalytic activity of promiscuous isochorismate pyruvate lyase by computational design.

Preorganization and reorganization as related factors in enzyme catalysis: the chorismate mutase case

Promiscuity in alkaline phosphatase superfamily. Unraveling evolution through molecular simulations.

Protein Conformational Landscapes and Catalysis. Influence of Active Site Conformations in the Reaction Catalyzed by L-Lactate Dehydrogenase

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

QM/MM Calculations Suggest a Novel Intermediate Following the Proton Abstraction Catalyzed by Thymidylate Synthase ⬇️

QM/MM calculations of kinetic isotope effects in the chorismate mutase active site

QM/MM determination of kinetic isotope effects for COMT-catalyzed methyl transfer does not support compression hypothesis

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

QM/MM study of thymidylate synthase: enzymatic motions and the temperature dependence of the rate limiting step.

Quantum Mechanics/Molecular Mechanics Studies of the Mechanism of Cysteine Proteases Inhibition by Dipeptidyl Nitroalkenes

Quantum mechanical/molecular mechanical molecular dynamics simulation of wild-type and seven mutants of CpNagJ in complex with PUGNAc.

Quantum mechanics/molecular mechanics studies of the mechanism of cysteine protease inhibition by peptidyl-2,3-epoxyketones.

Quantum mechanics/molecular mechanics studies of the mechanism of falcipain-2 inhibition by the epoxysuccinate E64.

Reaction Mechanism of Organocatalytic Michael Addition of Nitromethane to Cinnamaldehyde: A Case Study on Catalyst Regeneration and Solvent Effects.

Reactivity and Selectivity of Iminium Organocatalysis Improved by a Protein Host.

Revealing the Origin of the Efficiency of the De Novo Designed Kemp Eliminase HG-3.17 by Comparison with the Former Developed HG-3.

Revealing the mechanism for covalent inhibition of glycoside hydrolases by carbasugars at an atomic level