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Works (10)

Rapid Access to Small Molecule Conformational Ensembles in Organic Solvents Enabled by Graph Neural Network-Based Implicit Solvent Model

Journal of the American Chemical Society
2025-04-10 | Journal article
DOI: 10.1021/jacs.4c17622
Contributors: Paul Katzberger; Lea M. Hauswirth; Antonia S. Kuhn; Gregory A. Landrum; Sereina Riniker
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Correction to “Probing the Stability of a β-Hairpin Scaffold after Desolvation”

The Journal of Physical Chemistry Letters
2025-03-06 | Journal article
DOI: 10.1021/acs.jpclett.4c03626
Contributors: Lukas R. Benzenberg; Paul Katzberger; Ri Wu; Jonas B. Metternich; Sereina Riniker; Renato Zenobi
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A general graph neural network based implicit solvation model for organic molecules in water

Chemical Science
2024 | Journal article
DOI: 10.1039/D4SC02432J
Contributors: Paul Katzberger; Sereina Riniker
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Rapid Access to Small Molecule Conformational Ensembles in Organic Solvents Enabled by Graph Neural Network Based Implicit Solvent Model

2024-12-12 | Preprint
DOI: 10.26434/chemrxiv-2024-1hb0b
Contributors: Paul Katzberger; Lea M. Hauswirth; Antonia S. Kuhn; Gregory A. Landrum; Sereina Riniker
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Understanding and Quantifying Molecular Flexibility: Torsion Angular Bin Strings

Journal of Chemical Information and Modeling
2024-10-28 | Journal article
DOI: 10.1021/acs.jcim.4c01513
Contributors: Jessica Braun; Paul Katzberger; Gregory A. Landrum; Sereina Riniker
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lwreg: A Lightweight System for Chemical Registration and Data Storage

Journal of Chemical Information and Modeling
2024-08-26 | Journal article
DOI: 10.1021/acs.jcim.4c01133
Contributors: Gregory A. Landrum; Jessica Braun; Paul Katzberger; Marc T. Lehner; Sereina Riniker
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DASH properties: Estimating atomic and molecular properties from a dynamic attention-based substructure hierarchy

The Journal of Chemical Physics
2024-08-21 | Journal article
DOI: 10.1063/5.0218154
Contributors: Marc T. Lehner; Paul Katzberger; Niels Maeder; Gregory A. Landrum; Sereina Riniker
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Probing the Stability of a β-Hairpin Scaffold after Desolvation

The Journal of Physical Chemistry Letters
2024-05-16 | Journal article
DOI: 10.1021/acs.jpclett.4c00920
Contributors: Lukas R. Benzenberg; Paul Katzberger; Ri Wu; Jonas B. Metternich; Sereina Riniker; Renato Zenobi
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DASH: Dynamic Attention-Based Substructure Hierarchy for Partial Charge Assignment

Journal of Chemical Information and Modeling
2023-10-09 | Journal article
DOI: 10.1021/acs.jcim.3c00800
Contributors: Marc T. Lehner; Paul Katzberger; Niels Maeder; Carl C.G. Schiebroek; Jakob Teetz; Gregory A. Landrum; Sereina Riniker
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Implicit solvent approach based on generalized Born and transferable graph neural networks for molecular dynamics simulations

The Journal of Chemical Physics
2023-05-28 | Journal article
DOI: 10.1063/5.0147027
Contributors: Paul Katzberger; Sereina Riniker
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