N-Glycosylation effects on T cell receptor kinetics

This methodology is an atomic-level investigation of the physiochemical effects of glycosylation on TCR dissociation kinetics. The force-dependent bond lifetime and bond strength of the DMF5 T Cell Receptor (TCR) to the MART1 peptide-Major Histocompatibility Complexes (pMHCs) were simulated using Steered Molecular Dynamics. N-glycsoylated and aglycosylated configurations were compared in triplicate. This data set contains atomic structure of the TCR and pMHC (.gro files), atomic interactions between the TCR and pMHC (hmap & cmap .csv files), and rendered trajecories of the pulling simulations (.mp4). Methods Data was collected and processed on high performance computers (hpc1/hpc2) at the University of California, Davis College of Engineering.