Lista de obras - Sergio Martí - Dominio Público Uruguay

A Collective Coordinate to Obtain Free Energy Profiles for Complex Reactions in Condensed Phases

artículo científico publicado en 2012

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

artículo científico publicado en 2011

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 the catalytic mechanism of formate dehydrogenase.

artículo científico publicado en 2008

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

artículo científico publicado en 2008

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

artículo científico publicado en 2010

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

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 study of the mechanism of half-reactions in class 1A dihydroorotate dehydrogenase from Trypanosoma cruzi

artículo científico publicado en 2013

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

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

artículo científico publicado en 2012

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

artículo científico publicado en 2011

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

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

Joint Use of Bonding Evolution Theory and QM/MM Hybrid Method for Understanding the Hydrogen Abstraction Mechanism via Cytochrome P450 Aromatase

artículo científico publicado en 2015

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

Molecular recognition and self-assembly special feature: Multipoint molecular recognition within a calix[6]arene funnel complex.

scholarly article

New insight into the electronic structure of iron(IV)-oxo porphyrin compound I. A quantum chemical topological analysis

artículo científico publicado en 2012

Origin of the absorption maxima of the photoactive yellow protein resolved via ab initio multiconfigurational methods

artículo científico publicado en 2008

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

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

artículo científico publicado en 2015

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

artículo científico publicado en 2003

QM/MM modeling of the hydroxylation of the androstenedione substrate catalyzed by cytochrome P450 aromatase (CYP19A1)

artículo científico publicado en 2015

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

artículo científico publicado en 2009

QMCube (QM<sup>3</sup> ): An all-purpose suite for multiscale QM/MM calculations

artículo científico publicado en 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 falcipain-2 inhibition by the epoxysuccinate E64.

artículo científico publicado en 2014

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

artículo científico publicado en 2013

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

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

scientific article published on 01 March 2013

Theoretical QM/MM studies of enzymatic pericyclic reactions.

artículo científico publicado en 2010

Theoretical Studies on Mechanism of Inactivation of Kanamycin A by 4'-O-Nucleotidyltransferase

artículo científico publicado en 2018

Theoretical Study of the Mechanism of Exemestane Hydroxylation Catalyzed by Human Aromatase Enzyme

artículo científico publicado en 2016

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 studies of HIV-1 reverse transcriptase inhibition.

artículo científico publicado en 2012

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 the temperature dependence of dynamic effects in thymidylate synthase

artículo científico publicado en 2010

Toward Understanding the Photochemistry of Photoactive Yellow Protein: A CASPT2/CASSCF and Quantum Theory of Atoms in Molecules Combined Study of a Model Chromophore in Vacuo

artículo científico publicado en 2009

Towards a rational design of antibody catalysts through computational chemistry

artículo científico publicado en 2005

Understanding the different activities of highly promiscuous MbtI by computational methods

artículo científico publicado en 2012

Lista de obras de Sergio Martí

A Collective Coordinate to Obtain Free Energy Profiles for Complex Reactions in Condensed Phases

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

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 the catalytic mechanism of formate dehydrogenase.

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

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

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

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

Computational design of biological catalysts.

Computational study of the mechanism of half-reactions in class 1A dihydroorotate dehydrogenase from Trypanosoma cruzi

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

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

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

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.

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.

Joint Use of Bonding Evolution Theory and QM/MM Hybrid Method for Understanding the Hydrogen Abstraction Mechanism via Cytochrome P450 Aromatase

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

Molecular recognition and self-assembly special feature: Multipoint molecular recognition within a calix[6]arene funnel complex.

New insight into the electronic structure of iron(IV)-oxo porphyrin compound I. A quantum chemical topological analysis

Origin of the absorption maxima of the photoactive yellow protein resolved via ab initio multiconfigurational methods

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

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

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

QM/MM modeling of the hydroxylation of the androstenedione substrate catalyzed by cytochrome P450 aromatase (CYP19A1)

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

QMCube (QM<sup>3</sup> ): An all-purpose suite for multiscale QM/MM calculations

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 falcipain-2 inhibition by the epoxysuccinate E64.

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

Stereoselectivity behavior of the AZ28 antibody catalyzed oxy-Cope rearrangement

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

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

Theoretical QM/MM studies of enzymatic pericyclic reactions.

Theoretical Studies on Mechanism of Inactivation of Kanamycin A by 4'-O-Nucleotidyltransferase

Theoretical Study of the Mechanism of Exemestane Hydroxylation Catalyzed by Human Aromatase Enzyme

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

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

Theoretical studies of HIV-1 reverse transcriptase inhibition.

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

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

Toward Understanding the Photochemistry of Photoactive Yellow Protein: A CASPT2/CASSCF and Quantum Theory of Atoms in Molecules Combined Study of a Model Chromophore in Vacuo

Towards a rational design of antibody catalysts through computational chemistry

Understanding the different activities of highly promiscuous MbtI by computational methods