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Physical Chemistry

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Theoretical and Computational Chemistry

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Antonia Mey

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Theoretical and Computational Chemistry

Implementation of the QUBE Force Field in SOMD for High-Throughput Alchemical Free Energy Calculations

Lauren Nelson, Sofia Bariami, Chris Ringrose, Joshua Horton, Vadiraj Kurdekar, Antonia Mey, Julien Michel, Daniel Cole

755

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Theoretical and Computational Chemistry

A Hybrid Alchemical Free Energy and Machine Learning Methodology for the Calculation of Absolute Hydration Free Energies of Small Molecules

Jenke Scheen, Wilson Wu, Antonia S. J. S. Mey, Paolo Tosco, Mark Mackey, Julien Michel

658

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1

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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

1,043

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ISSN 2573-2293 (Online)