The atomic-level physiochemical determinants of T cell receptor dissociation kinetics

The force-dependent bond lifetime of a T Cell Receptors (TCR) to 17 peptide-Major Histocompatibility Complexes (pMHCs) was simulated using Steered Molecular Dynamics. Physiochemical descriptors of the TCR-pMHC interaction during simulation were then filtered and selected to understand the best feature sets that predict bond lifetime. This methodology sets precedence on the rational design of TCRs via force-dependent bond lifetime enhancement.本研究通过拉伸分子动力学（Steered Molecular Dynamics）模拟了T细胞受体（T Cell Receptors, TCR）与17种肽-主要组织相容性复合体（peptide-Major Histocompatibility Complexes, pMHCs）之间的力依赖性键寿命。随后对模拟过程中TCR-pMHC相互作用的理化描述符进行筛选与优选，以确定可最优预测键寿命的特征集合。该方法为通过增强力依赖性键寿命实现TCR的理性设计确立了研究先例。