Publicaciones en colaboración con investigadores/as de Universitat Jaume I (101)

2024

  1. Activation and friction in enzymatic loop opening and closing dynamics

    Nature Communications, Vol. 15, Núm. 1

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

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

  3. Pomotrelvir and Nirmatrelvir Binding and Reactivity with SARS-CoV-2 Main Protease: Implications for Resistance Mechanisms from Computations

    Angewandte Chemie - International Edition, Vol. 63, Núm. 40

2023

  1. Elucidation of the Active Form and Reaction Mechanism in Human Asparaginase Type III Using Multiscale Simulations

    Journal of Chemical Information and Modeling, Vol. 63, Núm. 17, pp. 5676-5688

  2. The impact of SARS-CoV-2 3CL protease mutations on nirmatrelvir inhibitory efficiency. Computational insights into potential resistance mechanisms

    Chemical Science, Vol. 14, Núm. 10, pp. 2686-2697

  3. Unveiling the Mechanistic Singularities of Caspases: A Computational Analysis of the Reaction Mechanism in Human Caspase-1

    ACS Catalysis, Vol. 13, Núm. 7, pp. 4348-4361

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

  2. Elucidating the Catalytic Reaction Mechanism of Orotate Phosphoribosyltransferase by Means of X-ray Crystallography and Computational Simulations

    ACS Catalysis, Vol. 10, Núm. 3, pp. 1871-1885

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