Tuñón, Iñaki.
Iñaki Tuñón
Tuñón, Iñaki, 19..-....
![Sudoc [ABES], France](/viaf/images/flags/SUDOC.png "Sudoc [ABES], France")
VIAF ID: 168390937 (Personal)
Permalink: http://viaf.org/viaf/168390937
Preferred Forms
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100 0 _
‡a
Iñaki Tuñón
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100 1 _
‡a
Tuñón, Iñaki
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100 1 _
‡a
Tuñón, Iñaki
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100 1 _ ‡a Tuñón, Iñaki
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100 1 _
‡a
Tuñón, Iñaki,
‡d
19..-....
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100 1 _ ‡a Tuñón, Iñaki
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100 1 _ ‡a Tuñón, Iñaki
-
100 1 _
‡a
Tuñón, Iñaki
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100 1 _ ‡a Tuñón, Iñaki.
4xx's: Alternate Name Forms (9)
5xx's: Related Names (2)
Works
| Title | Sources |
|---|---|
| Computational simulation of the lifetime of the methoxymethyl cation in water. A simple model for a glycosyl cation: when is an intermediate an intermediate? |
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| Computational strategies for the design of new enzymatic functions |
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| Computational study on hydrolysis of cefotaxime in gas phase and in aqueous solution |
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| Convergence of theory and experiment on the role of preorganization, quantum tunneling and enzyme motions into flavoenzyme-catalyzed hydride transfer. |
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| Coupling of the guanosine glycosidic bond conformation and the ribonucleotide cleavage reaction: implications for barnase catalysis |
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| Critical role of substrate conformational change in the proton transfer process catalyzed by 4-oxalocrotonate tautomerase. |
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| Dehydrochlorination of Hexachlorocyclohexanes Catalyzed by the LinA Dehydrohalogenase. A QM/MM Study. |
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| Dependence of enzyme reaction mechanism on protonation state of titratable residues and QM level description: lactate dehydrogenase |
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| DFT Study on the Interaction of Tris(benzene-1,2-dithiolato)molybdenum Complex with Water. A Hydrolysis Mechanism Involving a Feasible Seven-Coordinate Aquomolybdenum Intermediate |
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| Digitalis purpurea P5 beta R2, encoding steroid 5 beta-reductase, is a novel defense-related gene involved in cardenolide biosynthesis |
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| Do dynamic effects play a significant role in enzymatic catalysis? A theoretical analysis of formate dehydrogenase |
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| Do zwitterionic species exist in the non-enzymatic peptide bond formation? |
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| Dynamic and electrostatic effects in enzymatic processes. An analysis of the nucleophilic substitution reaction in haloalkane dehalogenase |
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| Dynamic effects on reaction rates in a Michael addition catalyzed by chalcone isomerase. Beyond the frozen environment approach. |
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| Dynamics and Reactivity in Thermus aquaticus N6-Adenine Methyltransferase |
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| Dynamics of the excited-state hydrogen transfer in a (dG)·(dC) homopolymer: intrinsic photostability of DNA |
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| Enzyme molecular mechanism as a starting point to design new inhibitors: a theoretical study of O-GlcNAcase |
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| Enzyme Promiscuity in Enolase Superfamily. Theoretical Study of o-Succinylbenzoate Synthase Using QM/MM Methods |
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| Exploration of the activation mechanism of the epigenetic regulator MLL3 a QM/MM study |
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| Exploring chemical reactivity of complex systems with path-based coordinates: role of the distance metric |
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| Free energy profiles for two ubiquitous damaging agents: methylation and hydroxylation of guanine in B-DNA. |
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| Heavy enzymes--experimental and computational insights in enzyme dynamics |
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| Hybrid schemes based on quantum mechanics/molecular mechanics simulations goals to success, problems, and perspectives. |
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| Hypoxia-Selective Dissociation Mechanism of a Nitroimidazole Nucleoside in a DNA Environment |
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| Improving the QM/MM Description of Chemical Processes: A Dual Level Strategy To Explore the Potential Energy Surface in Very Large Systems |
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| Insights on the origin of catalysis on glycine N-methyltransferase from computational modelling. |
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| Isotope Substitution of Promiscuous Alcohol Dehydrogenase Reveals the Origin of Substrate Preference in the Transition State |
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| The mechanism of formamide hydrolysis in water from ab initio calculations and simulations |
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| Modeling caspase-1 inhibition: Implications for catalytic mechanism and drug design |
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| Modeling methods for studying post-translational and transcriptional modifying enzymes. |
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| Modélisation de l'influence des lésions de l'ADN sur la régulation de l'expression génique. |
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| On the nature of the transition state in catechol O-methyltransferase. A complementary study based on molecular dynamics and potential energy surface explorations |
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| Predicting an improvement of secondary catalytic activity of promiscuous isochorismate pyruvate lyase by computational design. |
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| Preorganization and reorganization as related factors in enzyme catalysis: the chorismate mutase case |
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| Promiscuity in alkaline phosphatase superfamily. Unraveling evolution through molecular simulations. |
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| Protein Conformational Landscapes and Catalysis. Influence of Active Site Conformations in the Reaction Catalyzed by L-Lactate Dehydrogenase |
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| Protein isotope effects in dihydrofolate reductase from Geobacillus stearothermophilus show entropic-enthalpic compensatory effects on the rate constant |
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| QM/MM calculations of kinetic isotope effects in the chorismate mutase active site |
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| QM/MM determination of kinetic isotope effects for COMT-catalyzed methyl transfer does not support compression hypothesis |
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| Quantifying the limits of transition state theory in enzymatic catalysis |
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| Quantum mechanical/molecular mechanical molecular dynamics simulation of wild-type and seven mutants of CpNagJ in complex with PUGNAc. |
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| Química molecular estadística : termodinámica estadística para químicos y bioquímicos, 1998: |
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| Regioselectivity of the OH Radical Addition to Uracil in Nucleic Acids. A Theoretical Approach Based on QM/MM Simulations. |
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| Revealing the Origin of the Efficiency of the De Novo Designed Kemp Eliminase HG-3.17 by Comparison with the Former Developed HG-3. |
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| Reversibility and Diffusion in Mandelythiamin Decarboxylation. Searching Dynamical Effects in Decarboxylation Reactions |
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| Role of protein flexibility in enzymatic catalysis: quantum mechanical-molecular mechanical study of the deacylation reaction in class A beta-lactamases |
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| Role of solvent on nonenzymatic peptide bond formation mechanisms and kinetic isotope effects. |
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| Seeking the Source of Catalytic Efficiency of Lindane Dehydrochlorinase, LinA |
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| Simulating enzyme reactivity : computational methods in enzyme catalysis |
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| Simulations moléculaires hybrides de lésions complexes oxydantes de l'ADN. |
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| Simulations Numériques de Transferts Interdépendants d'Electrons et de Protons dans les Protéines |
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| Singlet Oxygen Attack on Guanine: Reactivity and Structural Signature within the B-DNA Helix. |
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| Stereoselectivity behavior of the AZ28 antibody catalyzed oxy-Cope rearrangement |
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| Structural and vibrational study of the tautomerism of histamine free-base in solution |
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| Studying the phosphoryl transfer mechanism of the phosphofructokinase-2: from X-ray structure to quantum mechanics/molecular mechanics simulations |
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| Studying the role of protein dynamics in an SN2 enzyme reaction using free-energy surfaces and solvent coordinates |
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| Substrate promiscuity in DNA methyltransferase M.PvuII. A mechanistic insight |
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| Testing Affordable Strategies for the Computational Study of Reactivity in Cysteine Proteases: The Case of SARS-CoV-2 3CL Protease Inhibition |
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| Tetraethylorthosilicate as molecular precursor to the formation of amorphous silica networks. A DFT-SCRF study of the base catalyzed hydrolysis |
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| Theoretical modeling of enzyme catalytic power: analysis of "cratic" and electrostatic factors in catechol O-methyltransferase |
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| Theoretical QM/MM studies of enzymatic pericyclic reactions. |
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| Theoretical rotational constants of MeCnN species |
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| Theoretical site-directed mutagenesis: Asp168Ala mutant of lactate dehydrogenase. |
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| Theoretical study of catalytic efficiency of a Diels-Alderase catalytic antibody: an indirect effect produced during the maturation process |
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| Theoretical study of phosphodiester hydrolysis in nucleotide pyrophosphatase/phosphodiesterase. Environmental effects on the reaction mechanism. |
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| Theoretical study of the catalytic mechanism of DNA-(N4-cytosine)-methyltransferase from the bacterium Proteus vulgaris |
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| Theoretical study of the temperature dependence of dynamic effects in thymidylate synthase |
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| Thermal Isomerization Mechanism in Dronpa and Its Mutants. |
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| Toward an Automatic Determination of Enzymatic Reaction Mechanisms and Their Activation Free Energies. |
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| Towards a rational design of antibody catalysts through computational chemistry |
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| Transition state ensemble optimization for reactions of arbitrary complexity |
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| Translocation of enzymes into a mesoporous MOF for enhanced catalytic activity under extreme conditions |
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| Understanding the different activities of highly promiscuous MbtI by computational methods |
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| Unraveling the role of protein dynamics in dihydrofolate reductase catalysis |
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| Unraveling the role of the tyrosine tetrad from the binding site of the epigenetic writer MLL3 in the catalytic mechanism and methylation multiplicity |
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| Using Grote−Hynes Theory To Quantify Dynamical Effects on the Reaction Rate of Enzymatic Processes. The Case of Methyltransferases† |
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| Water-assisted alkaline hydrolysis of monobactams: a theoretical study |
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| Why are some Enzymes Dimers? Flexibility and Catalysis in Thermotoga Maritima Dihydrofolate Reductase |
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