SHP2

Title: "E76K mutation promotes SHP2 activation by rewiring allosteric networks that drives conformational transitions"

(1) initial PDB structure files, GRO files, TPR files, TOP files, RMSD, and RMSF for 10 MD simulations, contained within the MD_WT and MD_E76K files; (2) initial PDB structure files used in the Markov State Model; and (3) initial PDB structure files and some output matrix files used in the Neural Relational Inference (NRI) Model.

标题：E76K突变通过重塑驱动构象转变的变构网络促进SHP2激活
(1) 存放于MD_WT与MD_E76K文件夹内的10次分子动力学（Molecular Dynamics, MD）模拟所需的初始PDB（Protein Data Bank）结构文件、GRO文件、TPR文件、TOP文件、均方根偏差（Root Mean Square Deviation, RMSD）与均方根波动（Root Mean Square Fluctuation, RMSF）数据；
(2) 马尔可夫状态模型（Markov State Model）所用的初始PDB结构文件；
(3) 神经关系推理（Neural Relational Inference, NRI）模型所用的初始PDB结构文件与部分输出矩阵文件。