Using Molecular Dynamics Simulations to Interrogate T Cell Receptor Non-Equilibrium Kinetics
Cite this dataset
Rollins, Zachary; George, Steven; Faller, Roland (2022). Using Molecular Dynamics Simulations to Interrogate T Cell Receptor Non-Equilibrium Kinetics [Dataset]. Dryad. https://doi.org/10.25338/B8FK8D
Abstract
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.
Funding
University of California, Davis