All-atom molecular dynamics (MD) simulation of the interaction between compounds XLZ87, XLZ85 and EGFR protein

This is a molecular dynamics simulation dataset for investigating the interactions between compounds XLZ87, XLZ85 and the EGFR protein. All data were generated using the simulation engine GROMACS 2023.3 with GPU acceleration (NVIDIA A30). The label "4hjo_xlz85" denotes the interaction of compound XLZ85 with the EGFR protein, and "4hjo_xlz87" denotes the interaction of compound XLZ87 with the EGFR protein.本数据集为用于研究化合物XLZ87、XLZ85与表皮生长因子受体（EGFR）蛋白之间相互作用的分子动力学模拟数据集。所有数据均通过搭载NVIDIA A30 GPU加速的模拟引擎GROMACS 2023.3生成。标签"4hjo_xlz85"指代化合物XLZ85与EGFR蛋白的相互作用体系，标签"4hjo_xlz87"指代化合物XLZ87与EGFR蛋白的相互作用体系。