All Stories

  1. Structural Dynamics of Lys11-Selective Deubiquitinylase Cezanne-1 during the Catalytic Cycle

    Article • Journal of Chemical Information and Modeling, March 2023, American Chemical Society (ACS)

    Dr Matthias Stein

  2. Conformational Control of Fast Asparagine Deamidation in a Norovirus Capsid Protein

    Article • Biochemistry, February 2023, American Chemical Society (ACS)

    Dr Matthias Stein

  3. Bilayer lipid membrane formation on surface assemblies with sparsely distributed tethers

    Article • Nanoscale, January 2023, Royal Society of Chemistry

    Dr Matthias Stein

  4. Impact of N-heteroaromatic N-termini in Cu(ii) ATCUN metallopeptides on their biorelevant redox activity

    Article • Dalton Transactions, January 2023, Royal Society of Chemistry

    Dr Matthias Stein

  5. Ovarian tumor domain proteases in pathogen infection

    Article • Trends in Microbiology, January 2022, Elsevier

    Dr Matthias Stein

  6. Substrate‐assisted activation and selectivity of the bacterial RavD effector deubiquitinylase

    Article • Proteins Structure Function and Bioinformatics, December 2021, Wiley

    Dr Matthias Stein

  7. The Activation and Selectivity of the Legionella RavD Deubiquitinase

    Article • Frontiers in Molecular Biosciences, November 2021, Frontiers

    Dr Matthias Stein

  8. Mn(III) complexes with nitro-substituted ligands—Spin states with a twist

    Article • Journal of Applied Physics, June 2021, American Institute of Physics

    Dr Matthias Stein

  9. Intermolecular Interactions in Molecular Organic Crystals upon Relaxation of Lattice Parameters

    Article • Crystals, December 2019, MDPI AG

    Dr Matthias Stein

  10. Simulation of Mixed Self-Assembled Monolayers on Gold: Effect of Terminal Alkyl Anchor Chain and Monolayer Composition

    Article • The Journal of Physical Chemistry B, July 2018, American Chemical Society (ACS)

    Dr Matthias Stein

  11. Vorhersage des Lösungsmitteleinflusses auf das Reaktionsgleichgewicht der Hydroformylierung von 1-Dodecen

    Article • Chemie Ingenieur Technik, August 2016, Wiley

    Dr Matthias Stein

  12. The signaling pathway of dopamine D2 receptor (D2R) activation using normal mode analysis (NMA) and the construction of pharmacophore models for D2R ligands

    Article • Journal of Biomolecular Structure and Dynamics, July 2016, Taylor & Francis

    Dr Matthias Stein

  13. Resolution of structural isomers of complex reaction mixtures in homogeneous catalysis

    Article • Chemical Engineering and Processing - Process Intensification, April 2016, Elsevier

    Dr Matthias Stein

  14. Binding Interactions of Dopamine and Apomorphine in D2High and D2Low States of Human Dopamine D2 Receptor Using Computational and Experimental Techniques

    Article • ACS Chemical Neuroscience, February 2016, American Chemical Society (ACS)

    Dr Matthias Stein

  15. The Molecular Basis of Polyunsaturated Fatty Acid Interactions with the Shaker Voltage-Gated Potassium Channel

    Article • PLoS Computational Biology, January 2016, PLOS

    Dr Matthias Stein

  16. The thermodynamics and biodegradability of chelating agents upon metal extraction

    Article • Chemical Engineering Science, December 2015, Elsevier

    Dr Matthias Stein

  17. Rates and Routes of Electron Transfer of [NiFe]-Hydrogenase in an Enzymatic Fuel Cell

    Article • The Journal of Physical Chemistry, October 2015, American Chemical Society (ACS)

    Dr Matthias Stein

  18. Environment Effects on Spin States, Properties, and Dynamics from Multi-Level QM/MM Studies

    Article • October 2015, Wiley

    Dr Matthias Stein

  19. Are the Crystal Structures of Enantiopure and Racemic Mandelic Acids Determined by Kinetics or Thermodynamics?

    Article • Journal of the American Chemical Society, September 2015, American Chemical Society (ACS)

    Dr Simon J Coles, Dr Matthias Stein

  20. Molecular Reorganization Energy as a Key Determinant of J-Band Formation in J-Aggregates of Polymethine Dyes

    Article • The Journal of Physical Chemistry A, July 2015, American Chemical Society (ACS)

    Dr Matthias Stein

  21. Structural modeling of the N-terminal signal–receiving domain of IκBα

    Article • Frontiers in Molecular Biosciences, June 2015, Frontiers

    Dr Matthias Stein

  22. Modeling and protein engineering studies of active and inactive states of human dopamine D2 receptor (D2R) and investigation of drug/receptor interactions

    Article • Molecular Diversity, February 2015, Springer Science + Business Media

    Dr Matthias Stein

  23. Spin-State-Dependent Properties of an Iron(III) Hydrogenase Mimic

    Article • European Journal of Inorganic Chemistry, July 2014, Wiley

    Dr Matthias Stein

  24. Ni I /Ru II Model for the Ni–L State of the [NiFe]Hydrogenases: Synthesis, Spectroscopy, and Reactivity

    Article • Inorganic Chemistry, April 2014, American Chemical Society (ACS)

    Dr Matthias Stein

  25. Coordination and conformational isomers in mononuclear iron complexes with pertinence to the [FeFe] hydrogenase active site

    Article • Dalton Transactions, January 2014, Royal Society of Chemistry

    Dr Matthias Stein

  26. [NiFe] hydrogenases: how close do structural and functional mimics approach the active site?

    Article • Dalton Transactions, January 2014, Royal Society of Chemistry

    Dr Matthias Stein, Dr Sandeep Kaur-Ghumaan

  27. Molecular Characterization of the Binding of Polyunsaturated Fatty Acids to a Voltage-Gated Potassium Channel

    Article • Biophysical Journal, January 2014, Elsevier

    Dr Matthias Stein

  28. Microbial hydrogen splitting in the presence of oxygen

    Article • Biochemical Society Transactions, October 2013, Portland Press Ltd.

    Dr Matthias Stein, Dr Sandeep Kaur-Ghumaan

  29. Effect of Cyanide Ligands on the Electronic Structure of [FeFe] Hydrogenase Active-Site Model Complexes with an Azadithiolate Cofactor

    Article • Chemistry - A European Journal, September 2013, Wiley

    Dr Matthias Stein, Dr Sandeep Kaur-Ghumaan

  30. Isolation of a Mixed Valence Diiron Hydride: Evidence for a Spectator Hydride in Hydrogen Evolution Catalysis

    Article • Journal of the American Chemical Society, March 2013, American Chemical Society (ACS)

    Dr Matthias Stein

  31. Connecting [NiFe]- and [FeFe]-Hydrogenases: Mixed-Valence Nickel–Iron Dithiolates with Rotated Structures

    Article • Inorganic Chemistry, August 2012, American Chemical Society (ACS)

    Dr Matthias Stein

  32. The Interaction Properties of the Human Rab GTPase Family – A Comparative Analysis Reveals Determinants of Molecular Binding Selectivity

    Article • PLoS ONE, April 2012, PLOS

    Dr Matthias Stein

  33. Mixed-Valence Nickel–Iron Dithiolate Models of the [NiFe]-Hydrogenase Active Site

    Article • Inorganic Chemistry, February 2012, American Chemical Society (ACS)

    Dr Matthias Stein

  34. Spectroscopic characterization of the key catalytic intermediate Ni–C in the O2-tolerant [NiFe] hydrogenase I from Aquifex aeolicus: evidence of a weakly bound hydride

    Article • Chemical Communications, January 2012, Royal Society of Chemistry

    Dr Matthias Stein

  35. Comment on “A Nickel(II)-Based Radical-Ligand Complex as a Functional Model of Hydrogenase”

    Article • Chemistry - A European Journal, December 2011, Wiley

    Dr Matthias Stein

  36. Erratum: A unique iron-sulfur cluster is crucial for oxygen tolerance of a [NiFe]-hydrogenase

    Article • Nature Chemical Biology, August 2011, Springer Science + Business Media

    Dr Matthias Stein, Dr Oliver Lenz

  37. Erratum: A unique iron-sulfur cluster is crucial for oxygen tolerance of a [NiFe]-hydrogenase

    Article • Nature Chemical Biology, August 2011, Springer Science + Business Media

    Dr Matthias Stein, Dr Oliver Lenz

  38. Corrigendum to “Selective crystallisation of a chiral compound-forming system—Solvent screening, SLE determination and process design” by Henning Kaemmerer et al. [Fluid Phase Equilibr. 296 (2010) 192–205]

    Article • Fluid Phase Equilibria, August 2011, Elsevier

    Dr Matthias Stein

  39. [NiFe] and [FeS] Cofactors in the Membrane-Bound Hydrogenase of Ralstonia eutropha Investigated by X-ray Absorption Spectroscopy: Insights into O 2 -Tolerant H 2 Cleavage

    Article • Biochemistry, July 2011, American Chemical Society (ACS)

    Dr Matthias Stein, Dr Oliver Lenz

  40. A unique iron-sulfur cluster is crucial for oxygen tolerance of a [NiFe]-hydrogenase

    Article • Nature Chemical Biology, March 2011, Springer Science + Business Media

    Dr Matthias Stein, Dr Oliver Lenz

  41. A Model of the [FeFe] Hydrogenase Active Site with a Biologically Relevant Azadithiolate Bridge: A Spectroscopic and Theoretical Investigation

    Article • Angewandte Chemie International Edition, January 2011, Wiley

    Dr Matthias Stein, Dr Sandeep Kaur-Ghumaan

  42. Catalytic Hydrogen Evolution from Mononuclear Iron(II) Carbonyl Complexes as Minimal Functional Models of the [FeFe] Hydrogenase Active Site

    Article • Angewandte Chemie International Edition, September 2010, Wiley

    Dr Matthias Stein, Dr Sandeep Kaur-Ghumaan

  43. Protein-Protein Complex Formation Affects the Ni-Fe and Fe-S Centers in the H2-Sensing Regulatory Hydrogenase from Ralstonia eutropha H16

    Article • ChemPhysChem, April 2010, Wiley

    Dr Matthias Stein, Dr Oliver Lenz

  44. (I,0) Mixed-Valence State of a Diiron Complex with Pertinence to the [FeFe]-Hydrogenase Active Site: An IR, EPR, and Computational Study

    Article • Inorganic Chemistry, December 2009, American Chemical Society (ACS)

    Dr Matthias Stein

  45. Cross-species analysis of the glycolytic pathway by comparison of molecular interaction fields

    Article • Molecular BioSystems, January 2009, Royal Society of Chemistry

    Dr Matthias Stein

  46. Calculating enzyme kinetic parameters from protein structures

    Article • Biochemical Society Transactions, February 2008, Portland Press Ltd.

    Dr Matthias Stein

  47. Facilitated Hydride Binding in an Fe−Fe Hydrogenase Active−Site Biomimic Revealed by X-ray Absorption Spectroscopy and DFT Calculations

    Article • Inorganic Chemistry, December 2007, American Chemical Society (ACS)

    Dr Matthias Stein

  48. Ligand versus Metal Protonation of an Iron Hydrogenase Active Site Mimic

    Article • Chemistry - A European Journal, August 2007, Wiley

    Dr Matthias Stein

  49. Bridging from molecular simulation to biochemical networks

    Article • Current Opinion in Structural Biology, April 2007, Elsevier

    Dr Matthias Stein

  50. qPIPSA: Relating enzymatic kinetic parameters and interaction fields

    Article • BMC Bioinformatics, January 2007, Springer Science + Business Media

    Dr Matthias Stein

  51. Hydrogenase

    Article • March 2006, Wiley

    Dr Matthias Stein

  52. A single-crystal ENDOR and density functional theory study of the oxidized states of the [NiFe] hydrogenase from Desulfovibrio vulgaris Miyazaki F

    Article • JBIC Journal of Biological Inorganic Chemistry, November 2005, Springer Science + Business Media

    Dr Matthias Stein

  53. Design, Synthesis and Biological Evaluation of Sugar-Derived Ras Inhibitors

    Article • ChemBioChem, September 2005, Wiley

    Dr Matthias Stein

  54. Novel Enantioselective Receptors for N-Protected Glutamate and Aspartate

    Article • Chemistry - A European Journal, September 2005, Wiley

    Dr Matthias Stein

  55. A theoretical study of spin states in Ni-S4 complexes and models of the [NiFe] hydrogenase active site

    Article • JBIC Journal of Biological Inorganic Chemistry, September 2004, Springer Science + Business Media

    Markus Reiher, Dr Matthias Stein

  56. Relativistic DFT calculation of the reaction cycle intermediates of [NiFe] hydrogenase: a contribution to understanding the enzymatic mechanism☆

    Article • Journal of Inorganic Biochemistry, May 2004, Elsevier

    Dr Matthias Stein, Professor Wolfgang Lubitz

  57. Accurate Calculations of Ligand Binding Free Energies:  Chiral Separation with Enantioselective Receptors

    Article • The Journal of Physical Chemistry A, April 2004, American Chemical Society (ACS)

    Dr Matthias Stein

  58. Theoretical reassessment of Whelk-O1 as an enantioselective receptor for 1-(4-halogeno-phenyl)-1-ethylamine derivatives

    Article • Chirality, January 2004, Wiley

    Dr Matthias Stein

  59. EPR and ENDOR Studies of [NiFe] Hydrogenase: Contributions to Understanding the Mechanism of Biological Hydrogen Conversion

    Article • August 2003, American Chemical Society (ACS)

    Dr Matthias Stein

  60. Single Crystal EPR Studies of the Reduced Active Site of [NiFe] Hydrogenase from Desulfovibrio vulgaris Miyazaki F

    Article • Journal of the American Chemical Society, January 2003, American Chemical Society (ACS)

    Dr Matthias Stein

  61. Quantum chemical calculations of [NiFe] hydrogenase

    Article • Current Opinion in Chemical Biology, April 2002, Elsevier

    Dr Matthias Stein, Professor Wolfgang Lubitz

  62. EPR and theoretical investigations of [NiFe] hydrogenase: Insight into the mechanism of biological hydrogen conversion

    Article • January 2002, Elsevier

    Dr Matthias Stein

  63. Relativistic DFT Calculations of the Paramagnetic Intermediates of [NiFe] Hydrogenase. Implications for the Enzymatic Mechanism

    Article • Journal of the American Chemical Society, June 2001, American Chemical Society (ACS)

    Dr Matthias Stein

  64. DFT calculations of the electronic structure of the paramagnetic states Ni-A, Ni-B and Ni-C of [NiFe] hydrogenase

    Article • Physical Chemistry Chemical Physics, January 2001, Royal Society of Chemistry

    Dr Matthias Stein

  65. g - and A -Tensor Calculations in the Zero-Order Approximation for Relativistic Effects of Ni Complexes and Ni(CO) 3 H as Model Complexes for the Active Center of [NiFe]-Hydrogenase

    Article • The Journal of Physical Chemistry A, January 2001, American Chemical Society (ACS)

    Dr Matthias Stein

  66. Single crystal EPR studies of the oxidized active site of [NiFe] hydrogenase from Desulfovibrio vulgaris Miyazaki F

    Article • JBIC Journal of Biological Inorganic Chemistry, February 2000, Springer Science + Business Media

    Dr Matthias Stein

  67. Orientation-selected ENDOR of the active center in Chromatium vinosum [NiFe] hydrogenase in the oxidized "ready" state

    Article • JBIC Journal of Biological Inorganic Chemistry, August 1999, Springer Science + Business Media

    Dr Matthias Stein

  68. Formic acid tetramers: structure isomers in the gas phase

    Article • Chemical Physics Letters, March 1997, Elsevier

    Dr Matthias Stein