All Stories

  1. Assessment of DFT functionals for a minimal nitrogenase [Fe(SH)4H]− model employing state-of-the-art ab initio methods

    Article • The Journal of Chemical Physics, July 2023, American Institute of Physics

    Professor Ulf Ryde

  2. Can the results of quantum refinement be improved with a continuum-solvation model?

    Article • Acta Crystallographica Section B Structural Science Crystal Engineering and Materials, November 2021, International Union of Crystallography

    Professor Ulf Ryde

  3. Exploring ligand dynamics in protein crystal structures with ensemble refinement

    Article • Acta Crystallographica Section D Structural Biology, July 2021, International Union of Crystallography

    Professor Ulf Ryde

  4. Quantum refinement with multiple conformations: application to the P-cluster in nitrogenase

    Article • Acta Crystallographica Section D Structural Biology, October 2020, International Union of Crystallography

    Professor Ulf Ryde

  5. fragHAR: towardsab initioquantum-crystallographic X-ray structure refinement for polypeptides and proteins

    Article • IUCrJ, January 2020, International Union of Crystallography

    Professor Ulf Ryde

  6. Refinement of protein structures using a combination of quantum-mechanical calculations with neutron and X-ray crystallographic data. Corrigendum

    Article • Acta Crystallographica Section D Structural Biology, January 2020, International Union of Crystallography

    Professor Ulf Ryde

  7. Refinement of protein structures using a combination of quantum-mechanical calculations with neutron and X-ray crystallographic data

    Article • Acta Crystallographica Section D Structural Biology, March 2019, International Union of Crystallography

    Professor Ulf Ryde

  8. The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities

    Article • Expert Opinion on Drug Discovery, April 2015, Informa Healthcare

    Professor Ulf Ryde

  9. Computational modelling of oxygenation processes in enzymes and biomimetic model complexes

    Article • Chemical Communications, January 2014, Royal Society of Chemistry

    Sam de Visser, Professor Ulf Ryde

  10. Accurate calculations of geometries and singlet–triplet energy differences for active-site models of [NiFe] hydrogenase

    Article • Physical Chemistry Chemical Physics, January 2014, Royal Society of Chemistry

    Professor Ulf Ryde

  11. A fundamental view of enthalpy–entropy compensation

    Article • MedChemComm, January 2014, Royal Society of Chemistry

    Professor Ulf Ryde