Publications by the researcher in collaboration with Vicente Moliner Ibáñez (25)

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

2019

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

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

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

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

2018

  1. 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

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

    Physical Chemistry Chemical Physics, Vol. 20, Núm. 40, pp. 25722-25737

2016

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

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

  2. QM/MM study of l-lactate oxidation by flavocytochrome: B 2

    Physical Chemistry Chemical Physics, Vol. 18, Núm. 23, pp. 15609-15618

2015

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

    Organic and Biomolecular Chemistry, Vol. 13, Núm. 40, pp. 10179-10190

  2. 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

  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. Tuning the phosphoryl donor specificity of dihydroxyacetone kinase from ATP to inorganic polyphosphate. An insight from computational studies

    International Journal of Molecular Sciences, Vol. 16, Núm. 11, pp. 27835-27849

2014

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

    Current Opinion in Chemical Biology, Vol. 21, pp. 11-18

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

    Journal of the American Chemical Society, Vol. 136, Núm. 49, pp. 17317-17323

2013

  1. Increased dynamic effects in a catalytically compromised variant of escherichia coli dihydrofolate reductase

    Journal of the American Chemical Society, Vol. 135, Núm. 49, pp. 18689-18696

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

    Nature Chemistry, Vol. 5, Núm. 7, pp. 566-571

  3. Unraveling the role of protein dynamics in dihydrofolate reductase catalysis

    Proceedings of the National Academy of Sciences of the United States of America, Vol. 110, Núm. 41, pp. 16344-16349

2012

  1. 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

    Journal of Chemical Theory and Computation, Vol. 8, Núm. 5, pp. 1532-1535

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

    Chemistry - A European Journal, Vol. 18, Núm. 31, pp. 9612-9621

2011

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

    Advances in Protein Chemistry and Structural Biology (Academic Press Inc.), pp. 81-142

2009

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

    Journal of Molecular Structure: THEOCHEM, Vol. 898, Núm. 1-3, pp. 115-120