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).本研究方法针对糖基化对T细胞受体（T Cell Receptor, TCR）解离动力学的物理化学效应开展原子级别的研究。本研究采用拉伸分子动力学（Steered Molecular Dynamics）对DMF5 T细胞受体与MART1肽-主要组织相容性复合体（Major Histocompatibility Complexes, pMHCs）的受力依赖性键寿命与键合强度进行模拟，并设置一式三份重复对照以比较N-糖基化与去糖基化两种构型。本数据集包含如下内容：TCR与pMHC的原子结构文件（.gro格式）、TCR与pMHC间的原子相互作用数据文件（hmap与cmap .csv格式），以及拉伸模拟的渲染轨迹视频（.mp4格式）。