Journal of the American Chemical Society

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

P Paul Katzberger (Department of Chemistry and Applied Biosciences, ETH Zürich, Vladimir-Prelog-Weg 2, Zürich 8093, Switzerland) L Lea M. Hauswirth (Department of Chemistry and Applied Biosciences, ETH Zürich, Vladimir-Prelog-Weg 2, Zürich 8093, Switzerland) A Antonia S. Kuhn (Department of Chemistry and Applied Biosciences, ETH Zürich, Vladimir-Prelog-Weg 2, Zürich 8093, Switzerland) G Gregory A. Landrum (Department of Chemistry and Applied Biosciences, ETH Zurich, Vladimir-Prelog-Weg 2, Zurich 8093, Switzerland) S Sereina Riniker (Department of Chemistry and Applied Biosciences, ETH Zurich, Vladimir-Prelog-Weg 2, Zurich 8093, Switzerland)
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Article Details

Volume / Issue Vol. 147, Issue 16
Published April 23, 2025
Pages 13264-13275
ISSN 0002-7863
Publisher American Chemical Society

Journal Info

Journal of the American Chemical Society

American Chemical Society
ISSN: 0002-7863 Physical Sciences

Authors (5)

P

Paul Katzberger

Department of Chemistry and Applied Biosciences, ETH Zürich, Vladimir-Prelog-Weg 2, Zürich 8093, Switzerland

L

Lea M. Hauswirth

Department of Chemistry and Applied Biosciences, ETH Zürich, Vladimir-Prelog-Weg 2, Zürich 8093, Switzerland

A

Antonia S. Kuhn

Department of Chemistry and Applied Biosciences, ETH Zürich, Vladimir-Prelog-Weg 2, Zürich 8093, Switzerland

G

Gregory A. Landrum

Department of Chemistry and Applied Biosciences, ETH Zurich, Vladimir-Prelog-Weg 2, Zurich 8093, Switzerland

S

Sereina Riniker

Department of Chemistry and Applied Biosciences, ETH Zurich, Vladimir-Prelog-Weg 2, Zurich 8093, Switzerland

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