V. Moliner

发表

Computational study of the phosphoryl donor activity of dihydroxyacetone kinase from ATP to inorganic polyphosphate

Israel Sánchez-Moreno, E. García-Junceda, I. Bordes, 2018 .

Theoretical insights in enzyme catalysis.

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

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

V. Moliner, A. Krzemińska, K. Świderek, 2016, Journal of the American Chemical Society.

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

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

Computational Study of the Catalytic Mechanism of the Cruzain Cysteine Protease

V. Moliner, Kemel Arafet, S. Ferrer, 2017 .

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

V. Moliner, A. Kohen, K. Świderek, 2017, Journal of chemical theory and computation.

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

V. Moliner, Kemel Arafet, S. Ferrer, 2017, Physical chemistry chemical physics : PCCP.

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

V. Moliner, K. Świderek, 2016, The journal of physical chemistry. B.

Protein Flexibility and Preorganization in the Design of Enzymes. The Kemp Elimination Catalyzed by HG3.17

J. Bertran, I. Tuñón, V. Moliner, 2015 .

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

I. Tuñón, R. Castillo, V. Moliner, 2012, Chemistry.

Theoretical studies of HIV-1 reverse transcriptase inhibition.

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

Predicting enzymatic reactivity: from theory to design

I. Tuñón, V. Moliner, K. Świderek, 2014 .

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

V. Moliner, O. Parisel, A. de la Lande, 2007, The Journal of chemical physics.

A density functional theory analysis of the gas and solution phase isomerization reactions of MCN, (M = H, Li, Na) systems

O. Tapia, R. Contreras, V. Moliner, 1998 .

Towards an understanding of the molecular mechanism of the unimolecular decomposition of the N-chloro-α-amino acids on the ground and excited states surfaces in aqueous medium

V. Moliner, J. Andrés, V. S. Safont, 1998 .

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.

Intermolecular hydrogen bonding in NLO. Theoretical analysis of the nitroaniline and HF cases

V. Moliner, P. Escribano, E. Peris, 1998 .

A quantum electronic theory of chemical processes—The inverted energy profile case: CH3+ + H2 reaction

O. Tapia, V. Moliner, J. Andrés, 1997 .

Peptide Bond Formation Mechanism Catalyzed by Ribosome.

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

Insights on the Origin of Catalysis on Glycine N-Methyltransferase from Computational Modeling.

I. Tuñón, V. Moliner, I. Williams, 2018, Journal of the American Chemical Society.

Mechanism of inhibition of SARS-CoV-2 Mpro by N3 peptidyl Michael acceptor explained by QM/MM simulations and design of new derivatives with tunable chemical reactivity

A. Mulholland, V. Moliner, A. Lodola, 2020, Chemical science.

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

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

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

V. Moliner, Y. Tsai, K. Świderek, 2017, The journal of physical chemistry. A.

Isolation, X-ray crystal structure and theoretical calculations of the new compound 8-Eepicordatin and identification of others terpenes and steroids from the bark and leaves of Croton palanostigma Klotzsch

V. Moliner, C. Alves, R. Llusar, 2010 .

Revealing the molecular mechanisms of proteolysis of SARS-CoV-2 Mpro by QM/MM computational methods†

V. Moliner, K. Świderek, 2020, Chemical science.

First Dioxomolybdenum(VI) Complexes Containing Chiral Oxazoline Ligands: Synthesis, Characterization and Catalytic Activity

V. Moliner, M. Hursthouse, E. Cerrada, 2001 .

On the Origin of the Different Reversible Characters of Salinosporamide A and Homosalinosporamide A in the Covalent Inhibition of the Human 20S Proteasome

V. Moliner, K. Świderek, Natalia Serrano-Aparicio, 2021, ACS Catalysis.

Catalytic enantioselective epoxidation of nitroalkenes.

V. Moliner, K. Świderek, F. González, 2016, Chemical communications.

Caught in Action: X-ray Structure of Thymidylate Synthase with Noncovalent Intermediate Analog.

R. Stroud, J. Finer-Moore, V. Moliner, 2021, Biochemistry.

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

V. Moliner, A. Kohen, K. Świderek, 2018, Proceedings of the National Academy of Sciences.

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

V. Moliner, A. J. Bennet, Marco Farren-Dai, 2018, Nature Communications.

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.

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.

V. Moliner, O. Parisel, O. Reinaud, 2008, Chemistry.

Glycoside Hydrolase Catalysis: Do Substrates and Mechanism-Based Covalent Inhibitors React via Matching Transition States?

V. Moliner, A. J. Bennet, Marco Farren-Dai, 2022, ACS Catalysis.

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

V. Moliner, A. Kohen, K. Świderek, 2015, Physical chemistry chemical physics : PCCP.

A theoretical study of water adsorption on (10-10) and (0001) ZnO surfaces: molecular cluster, basis set and effective core potential dependence

E. Longo, C. Taft, V. Moliner, 1995 .

Catalytic Mechanism of Dihydrofolate Reductase Enzyme. A Combined Quantum-Mechanical/Molecular-Mechanical Characterization of the N5 Protonation Step

I. Tuñón, V. Moliner, S. Ferrer, 2003 .

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..

Loss of Hyperconjugative Effects Drives Hydride Transfer during Dihydrofolate Reductase Catalysis

I. Tuñón, V. Moliner, Louis Y. P. Luk, 2019, ACS catalysis.

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

V. Moliner, A. Pabis, K. Świderek, 2012, Organic & biomolecular chemistry.

Theoretical study of the solvent effects on the mechanisms of addition of dimethyl acetylenedicarboxylate to 1-methyl-2-vinylpyrrole

V. Moliner, L. Domingo, J. Andrés, 1996 .

Intrinsically Competitive Photoinduced Polycyclization and Double-Bond Shift through a Boatlike Conical Intersection.

Marco Garavelli, Fernando Bernardi, Massimo Olivucci, 2001, Angewandte Chemie.

A PM3 semiempirical study of the molecular mechanism for the Favorskii rearrangement of the α-chlorocyclobutanone

R. Castillo, V. Moliner, J. Andrés, 1998 .

Theoretical kinetic isotope effects for the hydride-transfer step in lactate dehydrogenase

V. Moliner, J. Andrés, V. S. Safont, 1994 .

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 .

Transition structures for hydride transfer reactions in vacuo and their role in enzyme catalysis

O. Tapia, V. Moliner, J. Andrés, 1996 .

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

V. Moliner, O. Parisel, O. Reinaud, 2013, Chemistry.

Understanding the mechanism of the addition of organomagnesium reagents to 2‐hydroxypropanal: An ab initio molecular orbital analysis

R. Castillo, V. Moliner, J. Andrés, 1997 .

A theoretical study of the addition of CH 3MgCl to chiral a-alkoxy carbonyl compounds

R. Castillo, V. Moliner, L. Domingo, 1998 .

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

Israel Sánchez-Moreno, E. García-Junceda, I. Bordes, 2015, International journal of molecular sciences.

Reactivity and Selectivity of Iminium Organocatalysis Improved by a Protein Host

Louis C. Morrill, R. Castillo, V. Moliner, 2018, Angewandte Chemie.

Transfer hydrogenations catalyzed by streptavidin-hosted secondary amine organocatalysts

Louis C. Morrill, V. Moliner, K. Świderek, 2021, Chemical communications.

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.

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

J. Bertrán, I. Tuñón, V. Moliner, 2011, Journal of the American Chemical Society.

Theoretical study of the molecular mechanism of the domino pathways for squarate ester sequential reactions

R. Castillo, V. Moliner, L. Domingo, 1999 .

Is Promiscuous CALB a Good Scaffold for Designing New Epoxidases?

I. Bordes, V. Moliner, K. Świderek, 2015, Molecules.

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.

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

E. Silla, V. Moliner, C. Alves, 2006, European journal of medicinal chemistry.

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

D. Salahub, J. Piquemal, V. Moliner, 2009, Inorganic chemistry.

Theoretical Study of the Gas Phase Decomposition of Glycolic, Lactic, and 2-Hydroxyisobutyric Acids

V. Moliner, L. Domingo, J. Andrés, 1997 .

Theoretical Studies of the Self Cleavage Pistol Ribozyme Mechanism

J. Bertran, I. Tuñón, V. Moliner, 2021, Topics in Catalysis.

Exploring the Origin of Amidase Substrate Promiscuity in CALB by a Computational Approach

E. García-Junceda, V. Moliner, K. Świderek, 2020, ACS Catalysis.

Selective oxidation of alkyl and aryl glyceryl monoethers catalysed by an engineered and immobilised glycerol dehydrogenase†‡

J. Mayoral, V. Moliner, M. Roca, 2020, Chemical science.

Glycoside hydrolase stabilization of transition state charge: new directions for inhibitor design†

V. Moliner, A. J. Bennet, Marco Farren-Dai, 2020, Chemical science.

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.

Heavy enzymes--experimental and computational insights in enzyme dynamics.

Vicent Moliner, Katarzyna Swiderek, Iñaki Tuñón, 2014, Current opinion in chemical biology.

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.

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

J. Bertrán, I. Tuñón, V. Moliner, 2010, Journal of the American Chemical Society.

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

R. Castillo, V. Moliner, J. Andrés, 1997 .

QM/MM calculations suggest a novel intermediate following the proton abstraction catalyzed by thymidylate synthase.

Zhen Wang, V. Moliner, A. Kohen, 2013, Biochemistry.

Rotational constants and dipole moments of interstellar polyynes: a comparative MP2 and density functional (BP86) study

I. Tuñón, E. Silla, V. Moliner, 1996 .

Theoretical Study of the Elimination Kinetics of Carboxylic Acid Derivatives in the Gas Phase. Decomposition of 2-Chloropropionic Acid

V. Moliner, L. Domingo, J. Andrés, 1997 .

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

Raquel Castillo, Juan Andrés, Iñaki Tuñón, 2006, Biochemistry.

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

I. Tuñón, V. Moliner, S. Ferrer, 2009, Journal of chemical theory and computation.

Transition-state structural refinement with GRACE and CHARMM: Flexible QM/MM modelling for lactate dehydrogenase

Ian H. Williams, Alexander J. Turner, A. Turner, 1999 .

A theoretical study of the effect of basis sets on stationary structures for the addition of carbon dioxide to methylamine: A relation among geometries, energy status, and electronic structures

E. Silla, V. Moliner, J. Krechl, 1993 .

Theoretical characterization of transition structure for the enzyme-catalyzed reaction at the active center of lactate dehydrogenase. Geometry and transition vector dependence upon computing method and model system

V. Moliner, J. Andrés, V. S. Safont, 1996 .

QM/MM Study of the Enzymatic Biodegradation Mechanism of Polyethylene Terephthalate

Vicent Moliner, Sergio Boneta, Kemel Arafet, 2021, J. Chem. Inf. Model..

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.

Simulating Enzyme Reactivity: Computational Methods in Enzyme Catalysis

I. Tuñón, V. Moliner, 2016 .

Unraveling the role of protein dynamics in dihydrofolate reductase catalysis

A. Mulholland, I. Tuñón, V. Moliner, 2013, Proceedings of the National Academy of Sciences.

Quantum mechanics/molecular mechanics studies of the mechanism of cysteine proteases inhibition by dipeptidyl nitroalkenes.

V. Moliner, Kemel Arafet, F. González, 2020, Chemistry.

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

V. Moliner, Kemel Arafet, S. Ferrer, 2015, Biochemistry.

Heavy Enzymes and the Rational Redesign of Protein Catalysts

I. Tuñón, V. Moliner, Louis Y. P. Luk, 2019, Chembiochem : a European journal of chemical biology.

Origin of Enzymatic Kinetic Isotope Effects in Human Purine Nucleoside Phosphorylase

I. Tuñón, V. Moliner, M. Roca, 2017 .

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

R. Castillo, V. Moliner, M. Roca, 2018, Physical chemistry chemical physics : PCCP.

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

Z. Islam, V. Moliner, A. Kohen, 2018, ACS catalysis.

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

I. Tuñón, V. Moliner, E. J. Loveridge, 2014, Journal of the American Chemical Society.

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.

Why Are Some Enzymes Dimers? Flexibility and Catalysis in Thermotoga maritima Dihydrofolate Reductase

I. Tuñón, V. Moliner, R. Allemann, 2019, ACS catalysis.

Exploring Chemical Reactivity in Enzyme Catalyzed Processes Using QM/MM Methods: An Application to Dihydrofolate Reductase

I. Tuñón, V. Moliner, J. Ruiz-Pernía, 2015 .

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 .

Do dynamic effects play a significant role in enzymatic catalysis? A theoretical analysis of formate dehydrogenase.

I. Tuñón, R. Castillo, V. Moliner, 2010, Chemistry.

Electric Field Measurements Reveal the Pivotal Role of Cofactor–Substrate Interaction in Dihydrofolate Reductase Catalysis

V. Moliner, Louis Y. P. Luk, R. Allemann, 2020, ACS catalysis.

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.

Nature of Irreversible Inhibition of Human 20S Proteasome by Salinosporamide A. The Critical Role of Lys–Asp Dyad Revealed from Electrostatic Effects Analysis

V. Moliner, K. Świderek, Natalia Serrano-Aparicio, 2021 .

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

Vicent Moliner, Iñaki Tuñón, Conchín Meliá, 2012, J. Comput. Chem..

Computational Insights Into Enzyme Catalysis

I. Tuñón, V. Moliner, K. Świderek, 2020 .

Catalytic Mechanism of Dihydrofolate Reductase Enzyme. A Combined Quantum-Mechanical/Molecular-Mechanical Characterization of Transition State Structure for the Hydride Transfer Step

Vicent Moliner, Raquel Castillo, R. Castillo, 1999 .

AM1 AND PM3 TRANSITION STRUCTURE FOR THE HYDRIDE TRANSFER. A MODEL OF REACTION CATALYZED BY DIHYDROFOLATE REDUCTASE

V. Moliner, A. Beltrán, J. Andrés, 1995 .

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.

On Transition Structures for Hydride Transfer Step: A Theoretical Study of the Reaction Catalyzed by Dihydrofolate Reductase Enzyme

Vicent Moliner, Juan Andrés, Luis R. Domingo, 1996 .

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

V. Moliner, B. Lévy, I. Demachy, 2014, Journal of chemical theory and computation.

A theoretical study of the unimolecular decomposition of N-chloro-α-amino acids in aqueous solution

V. Moliner, J. Andrés, V. S. Safont, 1998 .

A comparative QCISD(T), DFT and MCSCF study of the unimolecular, decomposition of the N-chloro-α-glycine anion in gas phase

V. Moliner, J. Andrés, V. S. Safont, 1996 .

Enzymatic Δ1-Dehydrogenation of 3-Ketosteroids—Reconciliation of Kinetic Isotope Effects with the Reaction Mechanism

A. Bojarski, V. Moliner, T. Borowski, 2021, ACS Catalysis.

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

J. Bertran, V. Moliner, S. Ferrer, 2015, Archives of biochemistry and biophysics.

Transition state structures for the molecular mechanism of lactate dehydrogenase enzyme

E. Silla, V. Moliner, J. Andrés, 1995 .

Unrevealing the Proteolytic Activity of RgpB Gingipain from Computational Simulations

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

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

S. Wodak, J. Giraldo, L. De Maria, 2007, Proteins.

Impact of the Recognition Part of Dipeptidyl Nitroalkene Compounds on the Inhibition Mechanism of Cysteine Proteases Cruzain and Cathepsin L

V. Moliner, T. Schirmeister, S. Royo, 2023, ACS catalysis.

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.

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

Vicent Moliner, Iñaki Tuñón, Maite Roca, 2004, Journal of the American Chemical Society.

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

N. Scrutton, I. Tuñón, V. Moliner, 2017, ACS catalysis.

Activation free energy of catechol O-methyltransferase. Corrections to the potential of mean force.

I. Tuñón, E. Silla, V. Moliner, 2006, Journal of Physical Chemistry A.

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.

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.

Theoretical estimation of redox potential of biological quinone cofactors

Bernard Lévy, Aurélien de la Lande, Vicent Moliner, 2017, J. Comput. Chem..

Computational Study of the Michaelis Complex Formation and the Effect on the Reaction Mechanism of Cruzain Cysteine Protease

V. Moliner, K. Świderek, Kemel Arafet, 2018, ACS Omega.

Discovery of SARS-CoV-2 Mpro peptide inhibitors from modelling substrate and ligand binding

Helen M. Deeks, Rebecca K. Walters, Rebecca M. Twidale, 2021, bioRxiv.

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.

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

V. Moliner, O. Parisel, O. Reinaud, 2006, JBIC Journal of Biological Inorganic Chemistry.

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..

Transition-state structural refinement with GRACE and CHARMM: Realistic modelling of lactate dehydrogenase using a combined quantum/classical method

A. Turner, V. Moliner, I. Williams, 1997 .

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

V. Moliner, P. Paneth, A. Krzemińska, 2015, The journal of physical chemistry. B.

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

I. Tuñón, V. Moliner, M. Roca, 2012, Current opinion in chemical biology.

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.

Computational Studies Suggest Promiscuous Candida antarctica Lipase B as an Environmentally Friendly Alternative for the Production of Epoxides

Vicent Moliner, Katarzyna Swiderek, Miquel A. Galmés, 2021, J. Chem. Inf. Model..

Molecular Basis of RNA-Driven ATP Hydrolysis in DExH-Box Helicases.

A. Magistrato, V. Moliner, M. Roca, 2023, 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.

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

I. Tuñón, V. Moliner, M. Roca, 2008, Journal of the American Chemical Society.

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

I. Tuñón, V. Moliner, Louis Y. P. Luk, 2018, Angewandte Chemie.

Elucidating the dual mode of action of dipeptidyl enoates in the inhibition of rhodesain cysteine proteases.

V. Moliner, Kemel Arafet, F. González, 2021, Chemistry.

Exploring the Catalytic Mechanism of the RNA Cap Modification by nsp16-nsp10 Complex of SARS-CoV-2 through a QM/MM Approach

V. Moliner, J. R. A. Silva, C. Alves, 2021, International journal of molecular sciences.

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 .

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 .

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

I. Bordes, R. Castillo, V. Moliner, 2015, Organic & biomolecular chemistry.

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.

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 .

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

J. Bertran, I. Tuñón, V. Moliner, 2017, Chemistry.

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..

Combined Theoretical and Experimental Study to Unravel the Differences in Promiscuous Amidase Activity of Two Nonhomologous Enzymes

V. Moliner, Louis Y. P. Luk, K. Świderek, 2021, ACS catalysis.

Fundamental Insight into Glycoside Hydrolase-Catalyzed Hydrolysis of the Universal Koshland Substrates–Glycopyranosyl Fluorides

V. Moliner, A. J. Bennet, Marco Farren-Dai, 2021, ACS Catalysis.

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

V. Moliner, K. Świderek, Natalia Serrano-Aparicio, 2019, European journal of medicinal chemistry.

IR Spectroscopic study of hydrogen bonding using a metal carbonyl probe

V. Moliner, J. Mata, E. Peris, 1999 .

Engineering a Highly Regioselective Fungal Peroxygenase for the Synthesis of Hydroxy Fatty Acids.

V. Moliner, A. González-Benjumea, Wuyuan Zhang, 2022, Angewandte Chemie.

Theoretical site-directed mutagenesis: Asp168Ala mutant of lactate dehydrogenase

I. Tuñón, V. Moliner, I. Williams, 2008, Journal of The Royal Society Interface.

Transition state structure invariance to model system size and calculation levels: a QM/MM study of the carboxylation step catalyzed by Rubisco

O. Tapia, V. Moliner, J. Andrés, 1999 .

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 .

A QM/MM study of the reaction mechanism for the 3′-processing step catalyzed by HIV-1 integrase

I. Tuñón, E. Silla, V. Moliner, 2009 .

Computational strategies for the design of new enzymatic functions.

J. Bertrán, J. Bertran, I. Tuñón, 2015, Archives of biochemistry and biophysics.

Analysis of a concerted mechanism in β-lactam enzymatic hydrolysis. A quantum mechanics/molecular mechanics study

I. Tuñón, E. Silla, V. Moliner, 1999 .

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

F. Lederer, V. Moliner, B. Lévy, 2016, Physical chemistry chemical physics : PCCP.

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

Àngels González-Lafont, J. M. Lluch, M. Garcia-Viloca, 2005, Journal of chemical theory and computation.

A semiempirical study on the ring-opening process for the cyclopropanone, 2,2-dimethylcyclopropanone, trans-2,3-di-tert-butylcyclopropanone, and spiro(bicyclo[2.2.1]heptane-2.1′-cyclopropan)-2′-one systems in solution

R. Castillo, V. Moliner, J. Andrés, 1997 .

QM/MM calculations suggest a novel intermediate following the proton abstraction catalyzed by thymidylate synthase.

Zhen Wang, V. Moliner, A. Kohen, 2013, Biochemistry.

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.

Heavy enzymes--experimental and computational insights in enzyme dynamics.

I. Tuñón, V. Moliner, K. Świderek, 2014, Current opinion in chemical biology.

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.

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

R. Castillo, V. Moliner, Isabel Bordes, 2017, The journal of physical chemistry. B.

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

R. Castillo, V. Moliner, J. J. Ruiz-Pernía, 2015, Organic & biomolecular chemistry.

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

V. Moliner, A. Beltrán, J. Andrés, 1995 .

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.

Electrostatics as a Guiding Principle in Understanding and Designing Enzymes

I. Tuñón, V. Moliner, K. Świderek, 2024, Journal of chemical theory and computation.

Mechanistic studies of a lipase unveil effect of pH on hydrolysis products of small PET modules

H. Sardón, V. Moliner, F. López‐Gallego, 2023, Nature communications.

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.

Do dynamic effects play a significant role in enzymatic catalysis? A theoretical analysis of formate dehydrogenase.

I. Tuñón, R. Castillo, V. Moliner, 2010, Chemistry.

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.

Using Grote-Hynes theory to quantify dynamical effects on the reaction rate of enzymatic processes. The case of methyltransferases.

Raquel Castillo, Iñaki Tuñón, Maite Roca, 2008, The journal of physical chemistry. B.

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

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

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

I. Tuñón, E. Silla, V. Moliner, 2005, Chemical communications.

Flexible QM/MM modelling embraces alternative mechanisms for lactate dehydrogenase

V. Moliner, I. H. Williams, 2000 .

Computational design of biological catalysts.

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

Theoretical QM/MM studies of enzymatic pericyclic reactions

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

Simulating Enzyme Catalysis

I. Tuñón, V. Moliner, 2016 .