Using Molecular Dynamics Simulations to Interrogate T Cell Receptor Non-Equilibrium Kinetics

Prinicipal component analysis was performed on TCR-pMHC steered molecular dynamics simulation trajectories. These supplementary videos include rendered videos of those trajectories (named: mutant_equilibrationtime_pull.mp4), principal component trajectories (named: mutant_equilibrationtime_pcx.mp4), and the control trajectory with pull from termini (named: termini_control.mp4). These are template names for the video trajectories (refer to README file for more details). Note, mutants refer to the in silico mutations made to the TCR-pMHC protein structures and are abbreviated L1, MART1, and GVA, respectively. In addition, the starting configurations for all pull simulations have been provided free of charge.