Publicaciones en las que colabora con Vicente Moliner Ibáñez (92)

2024

  1. Electrostatics as a Guiding Principle in Understanding and Designing Enzymes

    Journal of Chemical Theory and Computation, Vol. 20, Núm. 5, pp. 1783-1795

2022

  1. Theoretical Studies of the Self Cleavage Pistol Ribozyme Mechanism

    Topics in Catalysis, Vol. 65, Núm. 1-4, pp. 505-516

2020

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

    ACS Catalysis, Vol. 10, Núm. 19, pp. 11110-11119

2019

  1. Heavy Enzymes and the Rational Redesign of Protein Catalysts

    ChemBioChem, Vol. 20, Núm. 22, pp. 2807-2812

  2. Loss of Hyperconjugative Effects Drives Hydride Transfer during Dihydrofolate Reductase Catalysis

    ACS Catalysis, Vol. 9, Núm. 11, pp. 10343-10349

  3. Why are some enzymes dimers? Flexibility and catalysis in thermotoga maritima dihydrofolate reductase

    ACS Catalysis, Vol. 9, Núm. 7, pp. 5902-5911

2018

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

    Journal of the American Chemical Society, Vol. 140, Núm. 12, pp. 4327-4334

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

    Angewandte Chemie - International Edition, Vol. 57, Núm. 12, pp. 3128-3131

  3. Origin of Enzymatic Kinetic Isotope Effects in Human Purine Nucleoside Phosphorylase

    ACS Catalysis, Vol. 8, Núm. 2, pp. 815-827

2017

  1. Chapter 3: A Transition State Theory Perspective for Enzymatic Reactions: Fundamentals and Applications

    RSC Theoretical and Computational Chemistry Series (Royal Society of Chemistry), pp. 54-88

  2. Convergence of Theory and Experiment on the Role of Preorganization, Quantum Tunneling, and Enzyme Motions into Flavoenzyme-Catalyzed Hydride Transfer

    ACS Catalysis, Vol. 7, Núm. 5, pp. 3190-3198

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

    Theoretical Chemistry Accounts, Vol. 136, Núm. 3

  4. Preface

    RSC Theoretical and Computational Chemistry Series

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

    Chemistry - A European Journal, Vol. 23, Núm. 31, pp. 7582-7589

2016

  1. Minimization of dynamic effects in the evolution of dihydrofolate reductase

    Chemical Science, Vol. 7, Núm. 5, pp. 3248-3255

2015

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

    Angewandte Chemie - International Edition, Vol. 54, Núm. 31, pp. 9016-9020

  2. Computational strategies for the design of new enzymatic functions

    Archives of Biochemistry and Biophysics, Vol. 582, pp. 68-79

  3. Exploring chemical reactivity in enzyme catalyzed processes using QM/MM methods: An application to dihydrofolate reductase

    Challenges and Advances in Computational Chemistry and Physics (Springer), pp. 383-413

  4. Peptide Bond Formation Mechanism Catalyzed by Ribosome

    Journal of the American Chemical Society, Vol. 137, Núm. 37, pp. 12024-12034

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

    ACS Catalysis, Vol. 5, Núm. 4, pp. 2587-2595