IGF‑1R MD simulation data (5FXS and 1K3A) – Supporting dataset for [IGF-1 receptor ATP-competitive inhibitors for the treatment of Ewing sarcoma: a comprehensive virtual screening analysis for a dataset of molecules showing a wide range of chemical structures].

This dataset contains the molecular dynamics (MD) simulation files associated with the study "[ IGF-1 receptor ATP-competitive inhibitors for the treatment of Ewing sarcoma: a comprehensive virtual screening analysis for a dataset of molecules showing a wide range of chemical structures]", submitted to In Silico Pharmacology. The data refer to simulations of the insulin‑like growth factor 1 receptor (IGF‑1R) in its inactive (PDB ID: 5FXS) and active (PDB ID: 1K3A) conformations. The materials provided ensure transparency and reproducibility of all analyses reported in the manuscript, including RMSF and COM-center‑of‑mass distance. For the inactive conformation (5FXS), the repository includes reduced XTC trajectories (subsampled), together with the corresponding TPR and MDP files. These files are sufficient to reproduce all structural and energetic analyses presented in the study. For the active conformation (1K3A), the trajectories and TPR files cannot be publicly released at this stage because they are part of an ongoing project. However, the corresponding MDP files, as well as the processed analysis files used in the manuscript, are provided. All simulations were performed using GROMACS [Gromacs 2023.3 version released on October 19th, 2023], with [AMBER99SB-ILDN] and ligand parameters generated using [GAFF/ACPYPE]. A detailed README file is included to describe the content and structure of the dataset, the software versions used, and the commands employed to generate reduced trajectories. The dataset is intended to support reproducibility, secondary analysis, and methodological transparency in computational studies of IGF‑1R dynamics.本数据集包含与一篇已提交至《In Silico Pharmacology》的研究相关的分子动力学（molecular dynamics, MD）模拟文件，该研究题为《用于治疗尤文肉瘤的IGF-1受体ATP竞争性抑制剂：针对化学结构多样分子集的综合虚拟筛选分析》。本数据集的数据对应胰岛素样生长因子1受体（insulin-like growth factor 1 receptor, IGF-1R）处于非活性构象（PDB编号：5FXS）与活性构象（PDB编号：1K3A）的模拟结果。所提供的材料可确保论文中报告的所有分析具备可复现性与透明度，涵盖均方根波动（root mean square fluctuation, RMSF）与质心（center of mass, COM）间距两类分析。 针对非活性构象（5FXS），本数据集仓库包含经降采样处理的精简XTC轨迹文件，以及对应的TPR与MDP文件。上述文件足以复现论文中呈现的全部结构与能量学分析内容。针对活性构象（1K3A），当前阶段无法公开发布其轨迹文件与TPR文件，因二者属于一项正在进行的研究项目。不过，本数据集仍提供了对应的MDP文件，以及论文中使用的已处理分析文件。 所有模拟均通过GROMACS（2023.3版本，发布于2023年10月19日）完成，所用力场参数为AMBER99SB-ILDN，配体参数通过GAFF/ACPYPE生成。本数据集附带一份详细的README文件，用于说明数据集的内容与结构、所用软件版本，以及生成精简轨迹所执行的命令。 本数据集旨在为IGF-1R动力学的计算研究提供可复现性支持、二次分析条件与方法学透明度保障。