Publications (19) Publications de JON URANGA BARANDIARAN

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. One- and Two-Electron Reductions in MiniSOG and their Implication in Catalysis**

    ChemPhysChem, Vol. 24, Núm. 15

  5. 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. 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. 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

2019

  1. Low-barrier hydrogen bonds in enzyme cooperativity

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

2018

  1. Oxidation of Acid, Base, and Amide Side-Chain Amino Acid Derivatives via Hydroxyl Radical

    Journal of Physical Chemistry B, Vol. 122, Núm. 19, pp. 4956-4971

2017

  1. Can System Truncation Speed up Ligand-Binding Calculations with Periodic Free-Energy Simulations?

    Journal of Chemical Information and Modeling, Vol. 57, Núm. 11, pp. 2865-2873

  2. Photosensitization mechanism of Cu(II) porphyrins

    Physical Chemistry Chemical Physics, Vol. 19, Núm. 31, pp. 20533-20540

2016

  1. A computational study of radical initiated protein backbone homolytic dissociation on all natural amino acids

    Physical chemistry chemical physics : PCCP, Vol. 18, Núm. 45, pp. 30972-30981

2015

  1. OH Oxidation Toward S- and OH-Containing Amino Acids

    Journal of Physical Chemistry B, Vol. 119, Núm. 50, pp. 15430-15442

2013

  1. Computational study on the attack of ·oH radicals on aromatic amino acids

    Chemistry - A European Journal, Vol. 19, Núm. 21, pp. 6862-6873

2012

  1. Can the protonation state of histidine residues be determined from molecular dynamics simulations?

    Computational and Theoretical Chemistry, Vol. 1000, pp. 75-84

  2. The nature of chemical bonds from PNOF5 calculations

    ChemPhysChem, Vol. 13, Núm. 9, pp. 2297-2303