Pmemd.cuda in Amber18 was used to perform MD simulations at 300 K, 1 bar for all NTD-antibody complexes. Temperature and pressure were controlled by Langevin thermostat and a Nosé-Hoover Langevin barostat . Bonds involving hydrogen atoms were fixed by the SHAKE algorithm . The cutoff distance applied for van der Waals interactions was 12 Å. All simulations were performed using particle-mesh Ewald (PME) for long-range electrostatic interactions . Cpptraj module in Amber18 was used for trajectory processing.