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The Journal of Chemical Physics|May 22, 2023
Implicit solvent approach based on generalized Born and transferable graph neural networks for molecular dynamics simulationsPaul Katzberger, Sereina RinikerChemical Science|July 19, 2024
A general graph neural network based implicit solvation model for organic molecules in waterPaul Katzberger, Sereina RinikerJournal of Chemical Theory and Computation|July 28, 2025
Transferring Knowledge from MM to QM: A Graph Neural Network-Based Implicit Solvent Model for Small Organic MoleculesPaul Katzberger, Felix Pultar, Sereina RinikerJournal of Chemical Information and Modeling|October 10, 2024
Understanding and Quantifying Molecular Flexibility: Torsion Angular Bin StringsJessica Braun, Paul Katzberger, Gregory A Landrum, et al.Journal of Chemical Information and Modeling|December 9, 2025
Unraveling Torsional Preferences: Comparative Analysis of Torsion Motif Torsional-Angle Distributions across Different EnvironmentsJessica Braun, Paul Katzberger, Gregory A Landrum, et al.The Journal of Chemical Physics|August 15, 2024
DASH properties: Estimating atomic and molecular properties from a dynamic attention-based substructure hierarchyMarc T Lehner, Paul Katzberger, Niels Maeder, et al.Journal of Chemical Information and Modeling|August 8, 2024
lwreg: A Lightweight System for Chemical Registration and Data StorageGregory A Landrum, Jessica Braun, Paul Katzberger, et al.Journal of the American Chemical Society|April 10, 2025
Rapid Access to Small Molecule Conformational Ensembles in Organic Solvents Enabled by Graph Neural Network-Based Implicit Solvent ModelPaul Katzberger, Lea M Hauswirth, Antonia S Kuhn, et al.The Journal of Physical Chemistry Letters|May 3, 2024
Probing the Stability of a β-Hairpin Scaffold after DesolvationLukas R Benzenberg, Paul Katzberger, Ri Wu, et al.The Journal of Physical Chemistry. A|July 5, 2023
Influence of the Fluorophore Mobility on Distance Measurements by Gas-Phase FRETJonas B Metternich, Paul Katzberger, Anna S Kamenik, et al.Pageof 15