All Stories

  1. 2,6-diaminopurine promotes repair of DNA lesions under prebiotic conditions

    Article • Nature Communications, May 2021, Springer Science + Business Media

    Dr Holger Kruse

  2. Phosphorothioate Substitutions in RNA Structure Studied by Molecular Dynamics Simulations, QM/MM Calculations, and NMR Experiments

    Article • The Journal of Physical Chemistry B, January 2021, American Chemical Society (ACS)

    Dr Holger Kruse

  3. UUCG RNA Tetraloop as a Formidable Force-Field Challenge for MD Simulations

    Article • Journal of Chemical Theory and Computation, November 2020, American Chemical Society (ACS)

    Dr Holger Kruse

  4. Real-space quantum-based refinement for cryo-EM: Q|R#3

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

    Dr Holger Kruse

  5. UNCG RNA tetraloop as a formidable force-field challenge for MD simulations

    Article • July 2020, Cold Spring Harbor Laboratory Press

    Dr Holger Kruse

  6. Short but Weak: The Z‐DNA Lone‐Pair⋅⋅⋅π Conundrum Challenges Standard Carbon Van der Waals Radii

    Article • Angewandte Chemie, July 2020, Wiley

    Dr Holger Kruse

  7. Short but Weak: The Z‐DNA Lone‐Pair⋅⋅⋅π Conundrum Challenges Standard Carbon Van der Waals Radii

    Article • Angewandte Chemie, July 2020, Wiley

    Dr Holger Kruse

  8. The challenging equilibrium structure of HSSH: Another success of the rotational spectroscopy / quantum chemistry synergism

    Article • Journal of Molecular Structure, July 2020, Elsevier

    Dr Holger Kruse

  9. Surprisingly broad applicability of the cc-pVnZ-F12 basis set for ground and excited states

    Article • The Journal of Chemical Physics, June 2020, American Institute of Physics

    Dr Holger Kruse

  10. Psi41.4: Open-source software for high-throughput quantum chemistry

    Article • The Journal of Chemical Physics, May 2020, American Institute of Physics

    Dr Holger Kruse

  11. Including crystallographic symmetry in quantum-based refinement: Q | R #2

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

    Dr Holger Kruse

  12. Revisiting the Potential Energy Surface of the Stacked Cytosine Dimer: FNO-CCSD(T) Interaction Energies, SAPT Decompositions, and Benchmarking

    Article • The Journal of Physical Chemistry A, September 2019, American Chemical Society (ACS)

    Dr Holger Kruse

  13. Exploring Nature and Predicting Strength of Hydrogen Bonds: A Correlation Analysis Between Atoms‐in‐Molecules Descriptors, Binding Energies, and Energy Components of Symmetry‐Adapted Perturbation Theory

    Article • Journal of Computational Chemistry, September 2019, Wiley

    Dr Holger Kruse

  14. Comment on “Evaluating Unexpectedly Short Non-covalent Distances in X-ray Crystal Structures of Proteins with Electronic Structure Analysis”

    Article • Journal of Chemical Information and Modeling, August 2019, American Chemical Society (ACS)

    Dr Holger Kruse

  15. Interactions between cyclic nucleotides and common cations: an ab initio molecular dynamics study

    Article • Physical Chemistry Chemical Physics, January 2019, Royal Society of Chemistry

    Dr Holger Kruse

  16. Investigations of Stacked DNA Base-Pair Steps: Highly Accurate Stacking Interaction Energies, Energy Decomposition, and Many-Body Stacking Effects

    Article • Journal of Chemical Theory and Computation, November 2018, American Chemical Society (ACS)

    Dr Holger Kruse

  17. QM/MM Calculations on Protein–RNA Complexes: Understanding Limitations of Classical MD Simulations and Search for Reliable Cost-Effective QM Methods

    Article • Journal of Chemical Theory and Computation, September 2018, American Chemical Society (ACS)

    Dr Holger Kruse

  18. An intricate balance of hydrogen bonding, ion atmosphere and dynamics facilitates a seamless uracil to cytosine substitution in the U-turn of the neomycin-sensing riboswitch

    Article • Nucleic Acids Research, June 2018, Oxford University Press (OUP)

    Dr Holger Kruse

  19. Highly accurate equilibrium structure of the C2h symmetric N1-to-O2 hydrogen-bonded uracil-dimer

    Article • International Journal of Quantum Chemistry, March 2018, Wiley

    Dr Holger Kruse

  20. Sequential electron transfer governs the UV-induced self-repair of DNA photolesions

    Article • Chemical Science, January 2018, Royal Society of Chemistry

    Rafał Szabla, Dr Holger Kruse

  21. MD and QM/MM Study of the Quaternary HutP Homohexamer Complex with mRNA, l-Histidine Ligand, and Mg2+

    Article • Journal of Chemical Theory and Computation, November 2017, American Chemical Society (ACS)

    Dr Holger Kruse

  22. Nonenzymatic Oligomerization of 3′,5′-Cyclic CMP Induced by Proton and UV Irradiation Hints at a Nonfastidious Origin of RNA

    Article • ChemBioChem, June 2017, Wiley

    Dr Holger Kruse

  23. Water–chromophore electron transfer determines the photochemistry of cytosine and cytidine

    Article • Physical Chemistry Chemical Physics, January 2017, Royal Society of Chemistry

    Rafał Szabla, Dr Holger Kruse

  24. Comparative Assessment of Different RNA Tetranucleotides from the DFT-D3 and Force Field Perspective

    Article • The Journal of Physical Chemistry B, October 2016, American Chemical Society (ACS)

    Rafał Szabla, Dr Holger Kruse

  25. Derivation of Reliable Geometries in QM Calculations of DNA Structures: Explicit Solvent QM/MM and Restrained Implicit Solvent QM Optimizations of G-Quadruplexes

    Article • Journal of Chemical Theory and Computation, April 2016, American Chemical Society (ACS)

    Dr Holger Kruse

  26. Quantum Chemical Benchmark Study on 46 RNA Backbone Families Using a Dinucleotide Unit

    Article • Journal of Chemical Theory and Computation, October 2015, American Chemical Society (ACS)

    Dr Holger Kruse

  27. Towards biochemically relevant QM computations on nucleic acids: controlled electronic structure geometry optimization of nucleic acid structural motifs using penalty restraint functions

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Dr Holger Kruse

  28. QM Computations on Complete Nucleic Acids Building Blocks: Analysis of the Sarcin–Ricin RNA Motif Using DFT-D3, HF-3c, PM6-D3H, and MM Approaches

    Article • Journal of Chemical Theory and Computation, June 2014, American Chemical Society (ACS)

    Dr Holger Kruse

  29. Ion Binding to Quadruplex DNA Stems. Comparison of MM and QM Descriptions Reveals Sizable Polarization Effects Not Included in Contemporary Simulations

    Article • Journal of Chemical Theory and Computation, March 2014, American Chemical Society (ACS)

    Dr Holger Kruse

  30. Why the Standard B3LYP/6-31G* Model Chemistry Should Not Be Used in DFT Calculations of Molecular Thermochemistry: Understanding and Correcting the Problem

    Article • The Journal of Organic Chemistry, December 2012, American Chemical Society (ACS)

    Dr Lars Goerigk, Dr Holger Kruse

  31. ChemInform Abstract: Investigating Inclusion Complexes Using Quantum Chemical Methods

    Article • ChemInform, June 2012, Wiley

    Dr Holger Kruse

  32. gCP-correction for small basis set HF and DFT computations

    Article • The Journal of Chemical Physics, April 2012, American Institute of Physics

    Dr Holger Kruse

  33. Theoretical Electronic Circular Dichroism Spectroscopy of Large Organic and Supramolecular Systems

    Article • January 2012, Wiley

    Dr Holger Kruse

  34. Investigating inclusion complexes using quantum chemical methods

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

    Dr Holger Kruse

  35. Benchmarking Density Functional Methods against the S66 and S66x8 Datasets for Non-Covalent Interactions

    Article • ChemPhysChem, November 2011, Wiley

    Dr Holger Kruse, Dr Lars Goerigk

  36. Ring-Expanded Bicyclic β-Lactams: A Structure−Chiroptical Properties Relationship Investigation by Experiment and Calculations

    Article • The Journal of Organic Chemistry, May 2011, American Chemical Society (ACS)

    Dr Holger Kruse

  37. Identification of Thiazolidinones Spiro-Fused to Indolin-2-ones as Potent and Selective Inhibitors of theMycobacterium tuberculosisProtein Tyrosine Phosphatase B

    Article • Angewandte Chemie, July 2010, Wiley

    Dr Holger Kruse

  38. Neue Einblicke in den Mechanismus der Diwasserstoff-Aktivierung durch frustrierte Lewis-Paare

    Article • Angewandte Chemie, January 2010, Wiley

    Dr Holger Kruse, Dr Lars Goerigk

  39. The Mechanism of Dihydrogen Activation by Frustrated Lewis Pairs Revisited

    Article • Angewandte Chemie, January 2010, Wiley

    Dr Holger Kruse, Dr Lars Goerigk

  40. Enantioselective helical folding inside a self-assembled, cylindrical capsule

    Article • Chemical Communications, January 2010, Royal Society of Chemistry

    Dr Holger Kruse

  41. Accurate Quantum Chemical Description of Non-Covalent Interactions in Hydrogen Filled Endohedral Fullerene Complexes

    Article • The Journal of Physical Chemistry C, October 2009, American Chemical Society (ACS)

    Dr Holger Kruse