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.