Enhanced Sampling Reveals Metastable Conformations Driving K417N-Mediated Class I Antibody Escape

0_force_fieldContains the force field files used in this study. 1_modelContains the PDB and PSF files required to perform simulations and analyses. 2_input_for_simulationContains the input files for running cMD and gREST simulations using the GENESIS software. 3_input_for_analysisContains the input files for conducting analyses using GENESIS, GetContacts, and gmx_MMPBSA. 4_pdb_cluster_centerContains representative structure files from the centers of different clusters obtained from WT/MUT gREST simulations.