rmations for each simulation, and we used 500 snapshots from the last 50 ns trajectories for binding affinity estimation using the MM-PBSA scheme. The trajectory analysis was done by the AmberTools19 CPPTRAJ (Roe & Cheatham III, 2013) module of Amber18.

2.3.  Molecular mechanics Poisson-Boltzmann surface area calculations
The binding affinity of EGCG, TF1, TF3, TF2b, TF2a,