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

Published in: Physical chemistry chemical physics : PCCP (2024)

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.

Keyphrases

molecular dynamics simulations
molecular docking
epithelial mesenchymal transition
cell proliferation
single molecule
dna binding
molecular dynamics
mass spectrometry
density functional theory
transcription factor