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Theoretical and Computational Chemistry

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Antonia S. Kuhn

2 results in Authors: Antonia S. Kuhn

Theoretical and Computational Chemistry

Automated Assessment of Binding Affinity via Alchemical Free Energy Calculations

Maximilian Kuhn, Stuart Firth-Clark, Paolo Tosco, Antonia S. J. S. Mey, Mark Mackey, Julien Michel

Version 1 posted 07 February 2020

1,576

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Theoretical and Computational Chemistry

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

Paul Katzberger, Lea M. Hauswirth, Antonia S. Kuhn, Gregory A. Landrum, Sereina Riniker

Version 1 posted 12 December 2024

137

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