Biophysical Chemistry

Welcome to the Wieduwilt-Group!

erna.wieduwilt@uni-due.de

+49 201 1833362

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Publication list

    2025

  • Wieduwilt, Erna K.; Hagemann, Marlisa M.; Ryde, Ulf; Hedegård, Erik D.
    The mechanism behind the oxidase activity of cellulose-active AA10 lytic polysaccharide monooxygenases
    In: Inorganic Chemistry Frontiers: An International Journal of Inorganic Chemistry, Jg. 12, 2025, Nr. 18, S. 5344 – 5359
    DOI (Open Access)

    • 2024

  • Wieduwilt, Erna K.; Lo Leggio, Leila; Hedegard, Erik Donovan
    A frontier-orbital view of the initial steps of lytic polysaccharide monooxygenase reactions
    In: Dalton Transactions, Jg. 53, 2024, Nr. 13, S. 5796 – 5807
    DOI, Online Volltext (Open Access)
  • Hagemann, Marlisa M.; Wieduwilt, Erna K.; Hedegård, Erik D.
    Understanding the initial events of the oxidative damage and protection mechanisms of the AA9 lytic polysaccharide monooxygenase family
    In: Chemical Science, Jg. 15, 2024, Nr. 7, S. 2558 – 2570
    DOI (Open Access)
  • Hagemann, Marlisa M.; Wieduwilt, Erna K.; Ryde, Ulf; Hedegård, Erik D.
    Investigating the Substrate Oxidation Mechanism in Lytic Polysaccharide Monooxygenase : H₂O₂- versus O₂-Activation
    In: Inorganic Chemistry, Jg. 63, 2024, Nr. 46, S. 21929 – 21940
    DOI, Online Volltext (Open Access)

    • 2023

  • Wieduwilt, Erna K.; Boto, Roberto A.; Macetti, Giovanni; Laplaza, Rubén; Contreras-García, Julia; Genoni, Alessandro
    Extracting Quantitative Information at Quantum Mechanical Level from Noncovalent Interaction Index Analyses
    In: Journal of Chemical Theory and Computation (JCTC), Jg. 19, 2023, Nr. 3, S. 1063 – 1079
    DOI, Online Volltext (Open Access)

    • 2022

  • Daolio, Andrea; Wieduwilt, Erna K.; Pizzi, Andrea; Genoni, Alessandro; Resnati, Giuseppe; Terraneo, Giancarlo
    The N,N,N-trimethylammonium moiety as tetrel bond donor site : crystallographic and computational studies
    In: Physical Chemistry, Chemical Physics (PCCP), Jg. 24, 2022, Nr. 40, S. 24892 – 24901
    DOI, Online Volltext (Open Access)
  • Duvinage, Daniel; Puylaert, Pim; Wieduwilt, Erna K.; Malaspina, Lorraine A.; Edwards, Alison J.; Lork, Enno; Mebs, Stefan; Hupf, Emanuel; Grabowsky, Simon; Beckmann, Jens
    Nickel and Palladium Complexes of a PP(O)P Pincer Ligand Based upon a peri-Substituted Acenaphthyl Scaffold and a Secondary Phosphine Oxide
    In: Inorganic Chemistry, Jg. 61, 2022, Nr. 22, S. 8406 – 8418
    DOI

    • 2021

  • Wieduwilt, Erna K.; Macetti, Giovanni; Genoni, Alessandro
    Climbing Jacob's Ladder of Structural Refinement : Introduction of a Localized Molecular Orbital-Based Embedding for Accurate X-ray Determinations of Hydrogen Atom Positions
    In: The Journal of Physical Chemistry Letters, Jg. 12, 2021, Nr. 1, S. 463 – 471
    DOI, Online Volltext (Open Access)
  • Kleemiss, Florian; Wieduwilt, Erna K.; Hupf, Emanuel; Shi, Ming W.; Stewart, Scott G.; Jayatilaka, Dylan; Turner, Michael J.; Sugimoto, Kunihisa; Nishibori, Eiji; Schirmeister, Tanja; Schmidt, Thomas C.; Engels, Bernd; Grabowsky, Simon
    Similarities and Differences between Crystal and Enzyme Environmental Effects on the Electron Density of Drug Molecules
    In: Chemistry - A European Journal, Jg. 27, 2021, Nr. 10, S. 3407 – 3419
    DOI (Open Access)
  • Wieduwilt, Erna K.; Macetti, Giovanni; Scatena, Rebecca; Macchi, Piero; Genoni, Alessandro
    Extending libraries of extremely localized molecular orbitals to metal organic frameworks : A preliminary investigation
    In: Crystals, Jg. 11, 2021, Nr. 2, 207
    DOI (Open Access)
  • Wieduwilt, Erna K.; Boisson, Jean-Charles; Terraneo, Giancarlo; Hénon, Eric; Genoni, Alessandro
    A Step toward the Quantification of Noncovalent Interactions in Large Biological Systems : The Independent Gradient Model-Extremely Localized Molecular Orbital Approach
    In: Journal of Chemical Information and Modeling, Jg. 61, 2021, Nr. 2, S. 795 – 809
    DOI, Online Volltext (Open Access)
  • Macetti, Giovanni; Wieduwilt, Erna K.; Genoni, Alessandro
    QM/ELMO : A Multi-Purpose Fully Quantum Mechanical Embedding Scheme Based on Extremely Localized Molecular Orbitals
    In: Journal of Physical Chemistry A: Molecules, Clusters, and Aerosols, Jg. 125, 2021, Nr. 13, S. 2709 – 2726
    DOI, Online Volltext (Open Access)

    • 2020

  • Wieduwilt, Erna K.; Macetti, Giovanni; Malaspina, Lorraine A.; Jayatilaka, Dylan; Grabowsky, Simon; Genoni, Alessandro
    Post-Hartree-Fock methods for Hirshfeld atom refinement: are they necessary? : Investigation of a strongly hydrogen-bonded molecular crystal
    In: Journal of Molecular Structure, Jg. 1209, 2020, 127934
    DOI (Open Access)
  • Macetti, Giovanni; Wieduwilt, Erna K.; Assfeld, Xavier; Genoni, Alessandro
    Localized Molecular Orbital-Based Embedding Scheme for Correlated Methods
    In: Journal of Chemical Theory and Computation (JCTC), Jg. 16, 2020, Nr. 6, S. 3578 – 3596
    DOI, Online Volltext (Open Access)

    • 2019

  • Arias-Olivares, David; Wieduwilt, Erna K.; Contreras-García, Julia; Genoni, Alessandro
    NCI-ELMO : A New Method to Quickly and Accurately Detect Noncovalent Interactions in Biosystems
    In: Journal of Chemical Theory and Computation (JCTC), Jg. 15, 2019, Nr. 11, S. 6456 – 6470
    DOI, Online Volltext (Open Access)
  • Malaspina, Lorraine A.; Wieduwilt, Erna K.; Bergmann, Justin; Kleemiss, Florian; Meyer, Benjamin; Ruiz-López, Manuel F.; Pal, Rumpa; Hupf, Emanuel; Beckmann, Jens; Piltz, Ross O.; Edwards, Alison J.; Grabowsky, Simon; Genoni, Alessandro
    Fast and Accurate Quantum Crystallography : From Small to Large, from Light to Heavy
    In: The Journal of Physical Chemistry Letters, Jg. 10, 2019, Nr. 22, S. 6973 – 6982
    DOI, Online Volltext (Open Access)