This study utilizes molecular dynamics simulations aided with multiple walker parallel bias metadynamics to investigate the TCF unbinding mechanism from the β-catenin interface. The results, consistent with experimental binding affinity calculations, unveil a folding-assisted unbinding mechanism.
A. Vijay and A. Mukherjee, Phys. Chem. Chem. Phys., 2024, 26, 17481 DOI: 10.1039/D4CP01451K
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