Publicacions en col·laboració amb investigadors/es de King's College London (19)

2021

  1. The role of conserved residues in the DEDDh Motif: The proton-Transfer mechanism of HIV-1 RNase H

    ACS Catalysis, Vol. 11, pp. 7915-7927

2019

  1. Quantum Mechanics/Molecular Mechanics Simulations Show Saccharide Distortion is Required for Reaction in Hen Egg-White Lysozyme

    Chemistry - A European Journal, Vol. 25, Núm. 3, pp. 764-768

2017

  1. Insights into functions of the H channel of cytochrome c oxidase from atomistic molecular dynamics simulations

    Proceedings of the National Academy of Sciences of the United States of America, Vol. 114, Núm. 48, pp. E10339-E10348

  2. Understanding the Molecular Mechanism of the Ala-versus-Gly Concept Controlling the Product Specificity in Reactions Catalyzed by Lipoxygenases: A Combined Molecular Dynamics and QM/MM Study of Coral 8R-Lipoxygenase

    ACS Catalysis, Vol. 7, Núm. 7, pp. 4854-4866

2016

  1. A Dynamic and Responsive Host in Action: Light-Controlled Molecular Encapsulation

    Angewandte Chemie - International Edition, Vol. 55, Núm. 52, pp. 16096-16100

  2. Anharmonicity effects in the frictionlike mode of graphite

    Physical Review B, Vol. 93, Núm. 14

  3. Light-Regulated Molecular Trafficking in a Synthetic Water-Soluble Host

    Journal of the American Chemical Society, Vol. 138, Núm. 18, pp. 5745-5748

  4. Phosphorylation of RAF kinase dimers drives conformational changes that facilitate transactivation

    Angewandte Chemie - International Edition, Vol. 55, Núm. 3, pp. 983-986

  5. Structural Characterization of Arginine Fingers: Identification of an Arginine Finger for the Pyrophosphatase dUTPases

    Journal of the American Chemical Society, Vol. 138, Núm. 45, pp. 15035-15045

  6. Understanding the Mechanism of the Hydrogen Abstraction from Arachidonic Acid Catalyzed by the Human Enzyme 15-Lipoxygenase-2. A Quantum Mechanics/Molecular Mechanics Free Energy Simulation

    Journal of Chemical Theory and Computation, Vol. 12, Núm. 4, pp. 2079-2090

2015

  1. Complexes of nitric oxide with water and imidazole

    Theoretical Chemistry Accounts, Vol. 134, Núm. 7

  2. Divergence from the classical hydroboration reactivity; boron containing materials through a hydroboration cascade of small cyclic dienes

    Chemical Science, Vol. 6, Núm. 11, pp. 6262-6269

  3. Experimental and theoretical characterization of a novel bis-pyrazoylmethane ligand

    Magnetic Resonance in Chemistry

  4. Mutations decouple proton transfer from phosphate cleavage in the dutpase catalytic reaction

    ACS Catalysis, Vol. 5, Núm. 6, pp. 3225-3237

  5. Using inclusion complexes with cyclodextrins to explore the aggregation behavior of a ruthenium metallosurfactant

    Langmuir, Vol. 31, Núm. 9, pp. 2677-2688

2014

  1. Direct evidence for a peroxide intermediate and a reactive enzyme-substrate-dioxygen configuration in a cofactor-free oxidase

    Angewandte Chemie - International Edition, Vol. 53, Núm. 50, pp. 13710-13714

  2. Molecular mechanisms of asymmetric RAF dimer activation

    Biochemical Society Transactions

2013

  1. Exploring the role of the 5-substituent for the intrinsic fluorescence of 5-aryl and 5-heteroaryl uracil nucleotides: A systematic study

    Organic and Biomolecular Chemistry, Vol. 11, Núm. 37, pp. 6357-6371

  2. Understanding the reaction between muonium atoms and hydrogen molecules: Zero point energy, tunnelling, and vibrational adiabaticity

    Molecular Physics, Vol. 111, Núm. 21, pp. 3169-3181