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TIES (thermodynamic integration with enhanced sampling)

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Biological and Medicinal Chemistry

Ensemble Simulations and Experimental Free Energy Distributions: Evaluation and Characterization of Isoxazole Amides as SMYD3 Inhibitors Inhibitors

Shunzhou Wan, Agastya Bhati, David Wright, Ian Wall, Alan Graves, Darren Green, Peter Coveney

Version 2 posted 19 April 2022

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