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Biological and Medicinal Chemistry

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Theoretical and Computational Chemistry

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Finlay Clark

4 results in Authors: Finlay Clark

Theoretical and Computational Chemistry

Comparison of Receptor-Ligand Restraint Schemes for Alchemical Absolute Binding Free Energy Calculations

Finlay Clark, Graeme Robb, Daniel Cole, Julien Michel

Version 2 posted 09 May 2023

895

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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

161

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Theoretical and Computational Chemistry

Robust Automated Truncation Point Selection for Molecular Simulations

Finlay Clark, Daniel Cole, Julien Michel

Version 2 posted 09 December 2024

325

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Theoretical and Computational Chemistry

Automated Adaptive Absolute Binding Free Energy Calculations

Finlay Clark, Graeme Robb, Daniel Cole, Julien Michel

Version 1 posted 18 June 2024

850

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1

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