S. Martí

发表

Theoretical insights in enzyme catalysis.

Sergio Martí, Vicent Moliner, Juan Andrés, 2004, Chemical Society reviews.

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

J. Andrés, S. Martí, P. González-Navarrete, 2015, Journal of chemical theory and computation.

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

V. Moliner, S. Martí, A. Kohen, 2007, Biochemistry.

Theoretical studies of HIV-1 reverse transcriptase inhibition.

V. Moliner, S. Martí, K. Świderek, 2012, Physical chemistry chemical physics : PCCP.

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

I. Tuñón, E. Silla, R. Castillo, 2008, Biophysical journal.

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

M. Olivucci, P. B. Coto, J. Andrés, 2008, The journal of physical chemistry. B.

Peptide Bond Formation Mechanism Catalyzed by Ribosome.

Vicent Moliner, Sergio Marti, Iñaki Tuñón, 2015, Journal of the American Chemical Society.

Assessment of the PETase conformational changes induced by poly(ethylene terephthalate) binding

V. Moliner, C. Alves, J. Lameira, 2021, Proteins.

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.

L. Serrano-Andrés, D. Roca‐Sanjuán, P. B. Coto, 2009, Journal of chemical theory and computation.

Impact of Warhead Modulations on the Covalent Inhibition of SARS-CoV-2 Mpro Explored by QM/MM Simulations

A. Mulholland, V. Moliner, S. Martí, 2021, ACS catalysis.

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

J. Bertrán, I. Tuñón, E. Silla, 2003, Chemistry.

Computational Study of the Inhibition of RgpB Gingipain, a Promising Target for the Treatment of Alzheimer's Disease

V. Moliner, S. Martí, M. Roca, 2023, J. Chem. Inf. Model..

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

V. Moliner, L. Domingo, J. Andrés, 2002 .

Multipoint molecular recognition within a calix[6]arene funnel complex

Olivier Parisel, Sergio Martí, T. Prangé, 2009, Proceedings of the National Academy of Sciences.

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

J. Bertrán, I. Tuñón, V. Moliner, 2013, Journal of the American Chemical Society.

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

J. Bertrán, I. Tuñón, V. Moliner, 2012, Chemical communications.

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.

I. Tuñón, V. Moliner, S. Martí, 2012, Journal of chemical theory and computation.

A theoretical study of the catalytic mechanism of formate dehydrogenase.

R. Castillo, V. Moliner, S. Martí, 2008, The journal of physical chemistry. B.

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

I. Tuñón, V. Moliner, C. Alves, 2011, The journal of physical chemistry. B.

Increased Dynamic Effects in a Catalytically Compromised Variant of Escherichia coli Dihydrofolate Reductase

I. Tuñón, V. Moliner, S. Martí, 2013, Journal of the American Chemical Society.

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

I. Tuñón, S. Martí, I. Williams, 2003, Organic & biomolecular chemistry.

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

I. Tuñón, V. Moliner, S. Martí, 2015, ACS catalysis.

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

X. López, S. Martí, V. Moliner, 2011, Journal of inorganic biochemistry.

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

Sergio Martí, Ignacio Viciano, Raquel Castillo, 2015, J. Comput. Chem..

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

Sergio Martí, Ignacio Viciano, Slawomir Berski, 2013, J. Comput. Chem..

Temperature dependence of the kinetic isotope effects in thymidylate synthase. A theoretical study.

M. Garcia-Viloca, V. Moliner, S. Martí, 2011, Journal of the American Chemical Society.

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

I. Tuñón, V. Moliner, S. Martí, 2013, Nature chemistry.

Solvent Coordinates and Free Energy Surfaces in an Enzymatic SN 2 Reaction . Elucidating the Role of Protein Structure , Flexibility and Dynamics

I. Tuñón, V. Moliner, S. Martí, 2013 .

Examination of the performance of semiempirical methods in QM/MM studies of the SN2-like reaction of an adenylyl group transfer catalysed by ANT4′

V. Moliner, S. Martí, K. Świderek, 2019, Theoretical Chemistry Accounts.

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

Sergio Martí, Vicent Moliner, Juan Andrés, 2011, Advances in protein chemistry and structural biology.

A QM/MM study on the origin of retro-aldolase activity of a catalytic antibody.

V. Moliner, S. Martí, Daria De Raffele, 2021, Chemical communications.

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

I. Tuñón, E. Silla, S. Martí, 2006, The journal of physical chemistry. B.

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

S. Martí, Ignacio Viciano, 2016, The journal of physical chemistry. B.

Unrevealing the Proteolytic Activity of RgpB Gingipain from Computational Simulations

Sergio Martí, Vicent Moliner, Santiago Movilla, 2021, J. Chem. Inf. Model..

Analysis of the Decarboxylation Step in Mammalian Histidine Decarboxylase

F. Sánchez-Jiménez, I. Tuñón, S. Martí, 2008, Journal of Biological Chemistry.

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

J. Bertrán, I. Tuñón, E. Silla, 2008, Chemistry.

Are Heme-Dependent Enzymes Always Using a Redox Mechanism? A Theoretical Study of the Kemp Elimination Catalyzed by a Promiscuous Aldoxime Dehydratase

J. Bertran, I. Tuñón, V. Moliner, 2020, ACS Catalysis.

Vibrational analysis of the chorismate rearrangement: relaxed force constants, isotope effects and activation entropies calculated for reaction in vacuum, water and the active site of chorismate mutase

V. Moliner, S. Martí, I. Williams, 2004 .

Understanding the Directed Evolution of De Novo Retro-Aldolases from QM/MM Studies

V. Moliner, S. Martí, Daria De Raffele, 2020 .

QM/MM Theoretical Studies of a de Novo Retro-Aldolase Design

V. Moliner, S. Martí, Daria De Raffele, 2019, ACS Catalysis.

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

C. Alves, J. Lameira, S. Martí, 2013, Physical chemistry chemical physics : PCCP.

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

I. Tuñón, V. Moliner, C. Alves, 2013, Physical chemistry chemical physics : PCCP.

Understanding the different activities of highly promiscuous MbtI by computational methods.

J. Bertrán, I. Tuñón, V. Moliner, 2012, Physical chemistry chemical physics : PCCP.

Computational Modeling of Biological Systems: The LDH Story

I. Tuñón, V. Moliner, S. Martí, 2010 .

Mechanism and plasticity of isochorismate pyruvate lyase: a computational study.

J. Bertrán, I. Tuñón, E. Silla, 2009, Journal of the American Chemical Society.

Computational design of biological catalysts.

J. Bertrán, I. Tuñón, E. Silla, 2008, Chemical Society reviews.

Quantum Mechanics / Molecular Mechanics Studies of the Mechanism of Falcipain ‐ 2 Inhibition by the Epoxysuccinate E 64 Kemel Arafet

V. Moliner, S. Martí, Kemel Arafet, 2014 .

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

Olivier Parisel, Sergio Martí, Vicent Moliner, 2007, Journal of the American Chemical Society.

Mechanistic Modeling of Lys745 Sulfonylation in EGFR C797S Reveals Chemical Determinants for Inhibitor Activity and Discriminates Reversible from Irreversible Agents

M. Mor, V. Moliner, S. Martí, 2023, J. Chem. Inf. Model..

A comparative study of claisen and cope rearrangements catalyzed by chorismate mutase. An insight into enzymatic efficiency: transition state stabilization or substrate preorganization?

Sergio Martí, Juan Andrés, Iñaki Tuñón, 2004, Journal of the American Chemical Society.

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

Sergio Martí, Vicent Moliner, Juan Andrés, 2003, Journal of the American Chemical Society.

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

M. Field, J. Bertran, I. Tuñón, 2001, Journal of the American Chemical Society.

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

Sergio Martí, Iñaki Tuñón, J. Bertrán, 2009, The journal of physical chemistry. B.

Molecular mechanism of chorismate mutase activity of promiscuos MbtI

J. Bertrán, I. Tuñón, V. Moliner, 2011 .

Transition structure selectivity in enzyme catalysis: a QM/MM study of chorismate mutase

J. Bertrán, I. Tuñón, E. Silla, 2001 .

QMCube (QM3): An all‐purpose suite for multiscale QM/MM calculations

S. Martí, 2020, J. Comput. Chem..

Electrostatic effects in enzyme catalysis: a quantum mechanics/molecular mechanics study of the nucleophilic substitution reaction in haloalkane dehalogenase

J. Bertrán, A. Soriano, I. Tuñón, 2004 .

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

J. Bertrán, I. Tuñón, E. Silla, 2008, Journal of the American Chemical Society.

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

J. Bertran, I. Tuñón, E. Silla, 2007, Angewandte Chemie.

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

I. Tuñón, V. Moliner, S. Martí, 2010, Physical chemistry chemical physics : PCCP.

A QM/MM Study of the Conformational Equilibria in the Chorismate Mutase Active Site. The Role of the Enzymatic Deformation Energy Contribution

J. Bertrán, E. Silla, V. Moliner, 2000 .

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

Sergio Martí, Vicent Moliner, Raquel Castillo, 2007, Chemistry.

Hybrid QM/MM Potentials of Mean Force with Interpolated Corrections

Sergio Martí, Vicent Moliner, Iñaki Tuñón, 2004 .

Theoretical Study of Primary Reaction of Pseudozyma antarctica Lipase B as the Starting Point To Understand Its Promiscuity

V. Moliner, S. Martí, K. Świderek, 2014 .

Computational Analysis of Human OGA Structure in Complex with PUGNAc and NAG-Thiazoline Derivatives

José Rogério A. Silva, Cláudio Nahum Alves, Jerônimo Lameira, 2012, J. Chem. Inf. Model..

Theoretical QM/MM studies of enzymatic pericyclic reactions

J. Bertrán, J. Bertran, I. Tuñón, 2010, Interdisciplinary Sciences: Computational Life Sciences.

Conformational equilibrium of chorismate. A QM/MM theoretical study combining statistical simulations and geometry optimisations in gas phase and in aqueous solution

J. Bertrán, I. Tuñón, E. Silla, 2003 .

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

S. Martí, Á. Bastida, K. Świderek, 2019, Front. Chem..

The effect of MM polarization on the QM/MM transition state stabilization: application to chorismate mutase

Christopher J. R. Illingworth, Sergio Martí, Vicent Moliner, 2008 .

Molecular mechanism of the site-specific self-cleavage of the RNA phosphodiester backbone by a twister ribozyme

J. Bertrán, I. Tuñón, V. Moliner, 2017, Theoretical Chemistry Accounts.

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

Sergio Martí, Vicent Moliner, Iñaki Tuñón, 2005, The journal of physical chemistry. B.

Analysis of the Decarboxylation Step in Mammalian Histidine Decarboxylase

F. Sánchez-Jiménez, I. Tuñón, S. Martí, 2008, Journal of Biological Chemistry.

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

Kirill Zinovjev, I. Tuñón, S. Martí, 2012, Journal of chemical theory and computation.

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.

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

I. Tuñón, E. Silla, R. Castillo, 2007, Bioorganic & medicinal chemistry.

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

V. Moliner, S. Martí, Kemel Arafet, 2014, Biochemistry.

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

V. Moliner, S. Martí, A. Kohen, 2009, The journal of physical chemistry. A.

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

V. Moliner, S. Martí, A. Kohen, 2007, Biochemistry.

Computational design of biological catalysts.

Sergio Martí, Vicent Moliner, Juan Andrés, 2008, Chemical Society Reviews.

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

C. Alves, J. Lameira, S. Martí, 2013, Physical chemistry chemical physics : PCCP.