Gerhard Klebe

44PUBLICATIONS

70CO-AUTHORS

Surface water hydrologyChemical thermodynamics and energeticsCheminformatics and quantitative structure-activity relationshipsCrystallographyStructure and dynamics of materials

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Publications (44)

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|Jul 13, 2026

The Role of Water in Protein-Ligand Binding: Decisive Factor, Annoying Feature, or Indispensable Control Element: In Any Case, a Major Challenge.

|Feb 17, 2026

Thermodynamic Data Remain a Hot Tip for Decoding Binding Affinity and Water Impact on Protein-Ligand Complex Formation to Assist Lead Optimization.

Gerhard Klebe

|Feb 22, 2024

Fragment-Based Design, Synthesis, and Characterization of Aminoisoindole-Derived Furin Inhibitors.

Roman W Lange, Konstantin Bloch, Miriam Ruth Heindl

|Dec 11, 2023

Crystallographic Fragment Screening on the <i>Shigella</i> Type III Secretion System Chaperone IpgC.

Marina Gárdonyi, Christian Hasewinkel, Johanna Wallbaum

|Aug 10, 2023

LifeSoaks: a tool for analyzing solvent channels in protein crystals and obstacles for soaking experiments.

Jonathan Pletzer-Zelgert, Christiane Ehrt, Inken Fender

|Jun 06, 2023

Mutational Studies of Aldose Reductase to Trace a Transient Pocket Opening and to Explain Ligand Affinity Cliffs.

Lea-Sophie Klee, Marina Gárdonyi, Tobias Hüfner

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Frequent Collaborators

12 joint publications

Andreas Heine

Klaus Reuter

Manfred S Weiss

Sarah Cianférani

Jan Wollenhaupt

Torsten Steinmetzer

François Diederich

Anna K H Hirsch

Harald Schwalbe

Tobias Wulsdorf

Frequent Collaborators

12 joint publications

Andreas Heine

6 joint publications

Klaus Reuter

4 joint publications

Manfred S Weiss

4 joint publications

Sarah Cianférani