Publicaciones en colaboración con investigadoras/es de University of Göttingen (19)

2024

  1. Multiple redox switches of the SARS-CoV-2 main protease in vitro provide opportunities for drug design

    Nature Communications, Vol. 15, Núm. 1

2023

  1. Dynamic Protonation States Underlie Carbene Formation in ThDP-Dependent Enzymes: A Theoretical Study

    Journal of Physical Chemistry B, Vol. 127, Núm. 44

  2. Mechanisms of Cysteine-Lysine Covalent Linkage—The Role of Reactive Oxygen Species and Competition with Disulfide Bonds**

    Angewandte Chemie - International Edition, Vol. 62, Núm. 36

  3. Modulating Secondary Structure Motifs Through Photo-Labile Peptide Staples

    ChemBioChem, Vol. 24, Núm. 16

  4. The Catalytic Mechanism of Acetoacetate Decarboxylase: A Detailed Study of Schiff Base Formation, Protonation States, and Their Impact on Catalysis

    Journal of Chemical Information and Modeling, Vol. 63, Núm. 10, pp. 3118-3127

2022

  1. Ground-state destabilization by electrostatic repulsion is not a driving force in orotidine-5′-monophosphate decarboxylase catalysis

    Nature Catalysis, Vol. 5, Núm. 4, pp. 332-341

  2. H atom scattering from W(110): A benchmark for molecular dynamics with electronic friction.

    Physical Chemistry Chemical Physics, Vol. 24, Núm. 35, pp. 20813-20819

  3. Steric Hindrance of NH3Diffusion on Pt(111) by Co-Adsorbed O-Atoms

    Journal of the American Chemical Society, Vol. 144, Núm. 47, pp. 21791-21799

  4. Widespread occurrence of covalent lysine–cysteine redox switches in proteins

    Nature Chemical Biology, Vol. 18, Núm. 4, pp. 368-375

2021

  1. A lysine–cysteine redox switch with an NOS bridge regulates enzyme function

    Nature, Vol. 593, Núm. 7859, pp. 460-464

  2. Kinetics of NH3Desorption and Diffusion on Pt: Implications for the Ostwald Process

    Journal of the American Chemical Society, Vol. 143, Núm. 43, pp. 18305-18316

  3. Random Force in Molecular Dynamics with Electronic Friction

    Journal of Physical Chemistry C, Vol. 125, Núm. 26, pp. 14468-14473

  4. Theoretical Studies of the Acid-Base Equilibria in a Model Active Site of the Human 20S Proteasome

    Journal of Chemical Information and Modeling, Vol. 61, Núm. 4, pp. 1942-1953

  5. Translational Inelasticity of Hydrogen Atoms Scattering off Hydrogen-Covered W(110) Surfaces

    Journal of Physical Chemistry C, Vol. 125, Núm. 25, pp. 14075-14081

2020

  1. Atomic scattering of H and N on W(100): Effect of lattice vibration and electronic excitations on the dynamics

    Surface Science, Vol. 701

  2. First principles rates for surface chemistry employing exact transition state theory: Application to recombinative desorption of hydrogen from Cu(111)

    Physical Chemistry Chemical Physics, Vol. 22, Núm. 31, pp. 17532-17539

2019

  1. Low-barrier hydrogen bonds in enzyme cooperativity

    Nature, Vol. 573, Núm. 7775, pp. 609-613

2014

  1. Ab initio molecular dynamics calculations on scattering of hyperthermal H atoms from Cu(111) and Au(111)

    Journal of Chemical Physics, Vol. 141, Núm. 5

2013

  1. Adiabatic energy loss in hyperthermal h atom collisions with Cu and Au: A basis for testing the importance of nonadiabatic energy loss

    Journal of Physical Chemistry Letters, Vol. 4, Núm. 21, pp. 3735-3740