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Biological and Medicinal Chemistry

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Theoretical and Computational Chemistry

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RBFE

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3 results in Keywords: RBFE

Theoretical and Computational Chemistry

Endless Data for Drug Discovery Pipeline Validation for Free – Computational Chemistry’s Gift

Version 2 posted 28 October 2024

255

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Theoretical and Computational Chemistry

Quantification of the Impact of Structure Quality on Predicted Binding Free Energy Accuracy

Sudarshan Behera, David Hahn, Carter Wilson, Simone Marsili, Gary Tresadern, Vytautas Gapsys, Bert de Groot

Version 2 posted 28 April 2025

344

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Theoretical and Computational Chemistry

Modular and Interoperable Workflows for Benchmarking Alchemical Binding Free Energy Calculation Methodologies

Anna Herz, Maicol Bissaro, Carmen Esposito, Julien Michel

Version 1 posted 16 June 2025

189

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