Unraveling the folding-assisted unbinding mechanism of TCF with its binding partner β-catenin

Abstract

his study utilizes molecular dynamics simulations aided with multiple walker parallel bias metadynamics to investigate the TCF unbinding mechanism from the beta-catenin interface. The results, consistent with experimental binding affinity calculations, unveil a folding-assisted unbinding mechanism. This study utilizes molecular dynamics simulations aided with multiple walker parallel bias metadynamics to investigate the TCF unbinding mechanism from the beta-catenin interface.T