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July 22, 2024

Comparison of Methodologies for Absolute Binding Free Energy Calculations of Ligands to Intrinsically Disordered Proteins

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Authors

MPMichail PapadourakisNovaMechanics (Cyprus)ZCZoe CourniaAcademy of AthensAMAntonia S. J. S. MeyUniversity of Edinburgh

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Papadourakis et al. (2024) studied this question.

synapsesocial.com/papers/68e5f858b6db64358758cc12https://doi.org/10.1101/2024.07.19.604182
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  5. 5Molecular Dynamics Workflows to Compute Large-Scale Sets of Absolute Binding Free Energies Aiding Drug Candidate and Binding Pose Selection2026 · 1 citations