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Physical Chemistry

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Theoretical and Computational Chemistry

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Antonia Mey

5 results in Authors: Antonia Mey

Theoretical and Computational Chemistry

Markov state models: to optimize or not to optimize

Robert Arbon, Yanchen Zhu, Antonia S. J. S. Mey

Version 2 posted 16 October 2023

287

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Theoretical and Computational Chemistry

Sire: An Interoperability Engine for Prototyping Algorithms and Exchanging Information Between Molecular Simulation Programs

Christopher Woods, Lester Hedges, Adrian Mulholland, Maturos Malaisree, Paolo Tosco, Hannes Loeffler, Miroslav Suruzhon, Matthew Burman, Sofia Bariami, Stefano Bosisio, Gaetano Calabro, Finlay Clark, Antonia Mey, Julien Michel

Version 1 posted 30 January 2024

108

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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

Version 1 posted 29 May 2020

812

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1

Citations

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

1,498

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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

Version 2 posted 19 April 2021

888

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